5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid

C13H20O3S — CID 117062433

IUPAC5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid
SMILESCC1(C)CC(=O)C=C(SCCCCC(=O)O)C1
InChIInChI=1S/C13H20O3S/c1-13(2)8-10(14)7-11(9-13)17-6-4-3-5-12(15)16/h7H,3-6,8-9H2,1-2H3,(H,15,16)
InChIKeyJYQQALBGGWCMJL-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.25
Rot. Bonds6

About 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid

5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid (PubChem CID 117062433) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid
PubChem CID117062433
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid
SMILESCC1(C)CC(=O)C=C(SCCCCC(=O)O)C1
InChIInChI=1S/C13H20O3S/c1-13(2)8-10(14)7-11(9-13)17-6-4-3-5-12(15)16/h7H,3-6,8-9H2,1-2H3,(H,15,16)
InChIKeyJYQQALBGGWCMJL-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
11-phenylsulfanylundecanoic acid
CID 4109674
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]hexanoic acid
CID 106920818
5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 28971695
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 71165544
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
5-oxo-5-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)pentanoic acid
CID 56693735

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid?
The IUPAC name of 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid (CID 117062433) is 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid.
What is the SMILES notation for 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid?
The canonical SMILES for 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid is CC1(C)CC(=O)C=C(SCCCCC(=O)O)C1.
What is the InChIKey of 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid?
The InChIKey is JYQQALBGGWCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-13(2)8-10(14)7-11(9-13)17-6-4-3-5-12(15)16/h7H,3-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid?
5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid has a molecular weight of 256.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid is sourced from PubChem (CID 117062433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).