6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid

C24H38O4S2 — CID 141186602

IUPAC6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
SMILESCC(C)(CCCSCCCSCCCC(C)(C)C(=O)Oc1ccccc1)CC(=O)O
InChIInChI=1S/C24H38O4S2/c1-23(2,19-21(25)26)13-8-15-29-17-10-18-30-16-9-14-24(3,4)22(27)28-20-11-6-5-7-12-20/h5-7,11-12H,8-10,13-19H2,1-4H3,(H,25,26)
InChIKeyJKPSHBARKQPLHA-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.54
Rot. Bonds16

About 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid

6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid (PubChem CID 141186602) has the molecular formula C24H38O4S2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
PubChem CID141186602
Molecular FormulaC24H38O4S2
Molecular Weight454.70 g/mol
Exact Mass454.22
IUPAC Name6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
SMILESCC(C)(CCCSCCCSCCCC(C)(C)C(=O)Oc1ccccc1)CC(=O)O
InChIInChI=1S/C24H38O4S2/c1-23(2,19-21(25)26)13-8-15-29-17-10-18-30-16-9-14-24(3,4)22(27)28-20-11-6-5-7-12-20/h5-7,11-12H,8-10,13-19H2,1-4H3,(H,25,26)
InChIKeyJKPSHBARKQPLHA-UHFFFAOYSA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid with MolForge

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Related Compounds

4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate
CID 161425114
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
2,5-diamino-2-phenoxycarbonylpentanoic acid
CID 139650868
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid?
The IUPAC name of 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid (CID 141186602) is 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid.
What is the SMILES notation for 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid?
The canonical SMILES for 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid is CC(C)(CCCSCCCSCCCC(C)(C)C(=O)Oc1ccccc1)CC(=O)O.
What is the InChIKey of 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid?
The InChIKey is JKPSHBARKQPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S2/c1-23(2,19-21(25)26)13-8-15-29-17-10-18-30-16-9-14-24(3,4)22(27)28-20-11-6-5-7-12-20/h5-7,11-12H,8-10,13-19H2,1-4H3,(H,25,26).
What are the key properties of 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid?
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid has a molecular weight of 454.70 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid is sourced from PubChem (CID 141186602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).