3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid

C29H42O2S — CID 143048145

IUPAC3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
SMILESCC(C)(CCCCCSCCCCCC(C)(CC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O2S/c1-28(2,25-16-8-4-9-17-25)20-12-6-14-22-32-23-15-7-13-21-29(3,24-27(30)31)26-18-10-5-11-19-26/h4-5,8-11,16-19H,6-7,12-15,20-24H2,1-3H3,(H,30,31)
InChIKeyFIUZKJCJNPFWSL-UHFFFAOYSA-N
MW454.72 g/mol
LogP8.25
Rot. Bonds16

About 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid

3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid (PubChem CID 143048145) has the molecular formula C29H42O2S and a molecular weight of 454.72 g/mol. Its IUPAC name is 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid.

Molecular Properties

Compound Name3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
PubChem CID143048145
Molecular FormulaC29H42O2S
Molecular Weight454.72 g/mol
Exact Mass454.29
IUPAC Name3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
SMILESCC(C)(CCCCCSCCCCCC(C)(CC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O2S/c1-28(2,25-16-8-4-9-17-25)20-12-6-14-22-32-23-15-7-13-21-29(3,24-27(30)31)26-18-10-5-11-19-26/h4-5,8-11,16-19H,6-7,12-15,20-24H2,1-3H3,(H,30,31)
InChIKeyFIUZKJCJNPFWSL-UHFFFAOYSA-N
XLogP8.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid?
The IUPAC name of 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid (CID 143048145) is 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid.
What is the SMILES notation for 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid?
The canonical SMILES for 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid is CC(C)(CCCCCSCCCCCC(C)(CC(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid?
The InChIKey is FIUZKJCJNPFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2S/c1-28(2,25-16-8-4-9-17-25)20-12-6-14-22-32-23-15-7-13-21-29(3,24-27(30)31)26-18-10-5-11-19-26/h4-5,8-11,16-19H,6-7,12-15,20-24H2,1-3H3,(H,30,31).
What are the key properties of 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid?
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid has a molecular weight of 454.72 g/mol, XLogP of 8.25, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid is sourced from PubChem (CID 143048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).