3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid

C26H42O4S — CID 142135459

IUPAC3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
SMILESCC(C)(CCCCCSCCCCCC(C)(CC(=O)O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C26H42O4S/c1-25(2,20-23(27)28)15-9-5-11-17-31-18-12-6-10-16-26(3,21-24(29)30)19-22-13-7-4-8-14-22/h4,7-8,13-14H,5-6,9-12,15-21H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyLGBFTLJEMYMDMQ-UHFFFAOYSA-N
MW450.69 g/mol
LogP7.07
Rot. Bonds18

About 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid

3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid (PubChem CID 142135459) has the molecular formula C26H42O4S and a molecular weight of 450.69 g/mol. Its IUPAC name is 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid.

Molecular Properties

Compound Name3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
PubChem CID142135459
Molecular FormulaC26H42O4S
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
SMILESCC(C)(CCCCCSCCCCCC(C)(CC(=O)O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C26H42O4S/c1-25(2,20-23(27)28)15-9-5-11-17-31-18-12-6-10-16-26(3,21-24(29)30)19-22-13-7-4-8-14-22/h4,7-8,13-14H,5-6,9-12,15-21H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyLGBFTLJEMYMDMQ-UHFFFAOYSA-N
XLogP7.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
18,18-dimethyl-19-phenylnonadecanoyl chloride
CID 141137071
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
3,3-dimethylnonanoic acid
CID 5282685
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid?
The IUPAC name of 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid (CID 142135459) is 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid.
What is the SMILES notation for 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid?
The canonical SMILES for 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid is CC(C)(CCCCCSCCCCCC(C)(CC(=O)O)Cc1ccccc1)CC(=O)O.
What is the InChIKey of 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid?
The InChIKey is LGBFTLJEMYMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4S/c1-25(2,20-23(27)28)15-9-5-11-17-31-18-12-6-10-16-26(3,21-24(29)30)19-22-13-7-4-8-14-22/h4,7-8,13-14H,5-6,9-12,15-21H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid?
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid has a molecular weight of 450.69 g/mol, XLogP of 7.07, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid is sourced from PubChem (CID 142135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).