ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5637196

Chemical ID:

5637196

Name [?]:

3-(4-hexylphenyl)but-2-enoic acid

SMILES [?]:

CCCCCCc1ccc(cc1)C(=CC(=O)O)C

InChi [?]:

InChI=1/C16H22O2/c1-3-4-5-6-7-14-8-10-15(11-9-14)13(2)12-16(17)18/h8-12H,3-7H2,1-2H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,18,2,3,4,5,6,8,12,9,11,14,13,7,10,15,16,17/E:(8,9)(10,11)(17,18)/rA:18nCCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0822
Area:	476.746
Solvation:	-1.83646
Coulombic:	-29.6394

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	246.345
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.44
LogP (Chemaxon):	4.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value