2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid

C23H32O2S — CID 72986215

IUPAC2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCSc1ccccc1C(=O)O
InChIInChI=1S/C23H32O2S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-26-22-16-6-5-15-21(22)23(24)25/h5-6,10,12,14-16H,7-9,11,13,17H2,1-4H3,(H,24,25)
InChIKeyXNZIHFUAQCUVOU-UHFFFAOYSA-N
MW372.57 g/mol
LogP7.29
Rot. Bonds11

About 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid

2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid (PubChem CID 72986215) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
PubChem CID72986215
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCSc1ccccc1C(=O)O
InChIInChI=1S/C23H32O2S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-26-22-16-6-5-15-21(22)23(24)25/h5-6,10,12,14-16H,7-9,11,13,17H2,1-4H3,(H,24,25)
InChIKeyXNZIHFUAQCUVOU-UHFFFAOYSA-N
XLogP7.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
CID 10339515
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 68789854
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
ethane;[(6E,10E)-7,11,15-trimethylhexadeca-3,6,10,14-tetraen-2-yl]benzene
CID 158695222

Frequently Asked Questions

What is the IUPAC name of 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid?
The IUPAC name of 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid (CID 72986215) is 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid?
The canonical SMILES for 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid is CC(C)=CCCC(C)=CCCC(C)=CCCSc1ccccc1C(=O)O.
What is the InChIKey of 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid?
The InChIKey is XNZIHFUAQCUVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-26-22-16-6-5-15-21(22)23(24)25/h5-6,10,12,14-16H,7-9,11,13,17H2,1-4H3,(H,24,25).
What are the key properties of 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid?
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid has a molecular weight of 372.57 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid is sourced from PubChem (CID 72986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).