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Chemical ID: 6424170

Chemical ID:

6424170

Name [?]:

2-(3,6-dimethyl-6-vinyl-5,7-dihydro-4H-benzofuran-5-yl)prop-2-enoic acid

SMILES [?]:

Cc1coc2c1CC(C(C2)(C)C=C)C(=C)C(=O)O

InChi [?]:

InChI=1/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:13,1,15,11,12,7,10,3,2,14,6,8,5,16,9,17,18,4/E:(16,17)/rA:18cCCCOCCCCCCCCCCCCOO/rB:s1;d2;s3;s4;s2d5;s6;s7;s8;s5s9;s9;s9;d12;s8;d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	7.55498
Area:	409.224
Solvation:	-2.67561
Coulombic:	-36.5046

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	246.302
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.01
LogP (Chemaxon):	3.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value