ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5780019

Chemical ID:

5780019

Name [?]:

5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid

SMILES [?]:

COc1ccc(cc1OC)C=CC=CC(=O)O

InChi [?]:

InChI=1/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,10,12,13,11,14,5,4,7,6,3,8,15,16,17,2,9/E:(14,15)/rA:17nCOCCCCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.45658
Area:	425.294
Solvation:	-5.17576
Coulombic:	-42.3894

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	234.248
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.16
LogP (Chemaxon):	2.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value