6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene

C29H44O4S — CID 143048137

IUPAC6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
SMILESC/C=C\C=C/C=C\C.CC(C)(CCCCSCCCCC(C)(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4S.C8H12/c1-20(2,18(22)23)13-7-9-15-26-16-10-8-14-21(3,19(24)25)17-11-5-4-6-12-17;1-3-5-7-8-6-4-2/h4-6,11-12H,7-10,13-16H2,1-3H3,(H,22,23)(H,24,25);3-8H,1-2H3/b;5-3-,6-4-,8-7-
InChIKeySGHIIGFNXIGCHA-LOBDRIMYSA-N
MW488.73 g/mol
LogP7.91
Rot. Bonds15

About 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene

6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene (PubChem CID 143048137) has the molecular formula C29H44O4S and a molecular weight of 488.73 g/mol. Its IUPAC name is 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene.

Molecular Properties

Compound Name6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
PubChem CID143048137
Molecular FormulaC29H44O4S
Molecular Weight488.73 g/mol
Exact Mass488.30
IUPAC Name6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
SMILESC/C=C\C=C/C=C\C.CC(C)(CCCCSCCCCC(C)(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4S.C8H12/c1-20(2,18(22)23)13-7-9-15-26-16-10-8-14-21(3,19(24)25)17-11-5-4-6-12-17;1-3-5-7-8-6-4-2/h4-6,11-12H,7-10,13-16H2,1-3H3,(H,22,23)(H,24,25);3-8H,1-2H3/b;5-3-,6-4-,8-7-
InChIKeySGHIIGFNXIGCHA-LOBDRIMYSA-N
XLogP7.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene with MolForge

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Related Compounds

(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
CID 137383362
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714511
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene?
The IUPAC name of 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene (CID 143048137) is 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene.
What is the SMILES notation for 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene?
The canonical SMILES for 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene is C/C=C\C=C/C=C\C.CC(C)(CCCCSCCCCC(C)(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene?
The InChIKey is SGHIIGFNXIGCHA-LOBDRIMYSA-N. The full InChI is InChI=1S/C21H32O4S.C8H12/c1-20(2,18(22)23)13-7-9-15-26-16-10-8-14-21(3,19(24)25)17-11-5-4-6-12-17;1-3-5-7-8-6-4-2/h4-6,11-12H,7-10,13-16H2,1-3H3,(H,22,23)(H,24,25);3-8H,1-2H3/b;5-3-,6-4-,8-7-.
What are the key properties of 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene?
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene has a molecular weight of 488.73 g/mol, XLogP of 7.91, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene is sourced from PubChem (CID 143048137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).