cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid

C13H20O3 — CID 58070902

IUPACcis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyQPFOCAZGLJZBNG-CMPLNLGQSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds6

About cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid (PubChem CID 58070902) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
PubChem CID58070902
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyQPFOCAZGLJZBNG-CMPLNLGQSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
2-hept-6-enylcycloheptane-1-carboxylic acid
CID 107010657
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
ethane;1-(2-methylidenehex-5-enyl)-2-prop-1-en-2-ylcyclohexane
CID 142933953
cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
CID 96581669
trans-(1R,2S)-2-(formamidomethyl)cyclopentane-1-carboxylic acid
CID 130649468
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7040089
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
CID 2724639
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
trans-(1R,2S)-2-(fluoromethyl)cyclopentane-1-carboxylic acid
CID 96581659

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid (CID 58070902) is cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid is C=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The InChIKey is QPFOCAZGLJZBNG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).