1-(2-oxoethenyl)cyclohexane-1-carboxylic acid

C9H12O3 — CID 141336633

IUPAC1-(2-oxoethenyl)cyclohexane-1-carboxylic acid
SMILESO=C=CC1(C(=O)O)CCCCC1
InChIInChI=1S/C9H12O3/c10-7-6-9(8(11)12)4-2-1-3-5-9/h6H,1-5H2,(H,11,12)
InChIKeyRMNUIKZXCGJRAZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds2

About 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid

1-(2-oxoethenyl)cyclohexane-1-carboxylic acid (PubChem CID 141336633) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxoethenyl)cyclohexane-1-carboxylic acid
PubChem CID141336633
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(2-oxoethenyl)cyclohexane-1-carboxylic acid
SMILESO=C=CC1(C(=O)O)CCCCC1
InChIInChI=1S/C9H12O3/c10-7-6-9(8(11)12)4-2-1-3-5-9/h6H,1-5H2,(H,11,12)
InChIKeyRMNUIKZXCGJRAZ-UHFFFAOYSA-N
XLogP1.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
1-aminocyclotridecane-1-carboxylic acid
CID 53441426
1-aminocyclohenicosane-1-carboxylic acid
CID 101359672
1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
CID 20575445
1-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 24708743
CID 173229851
CID 173229851

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid (CID 141336633) is 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid is O=C=CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid?
The InChIKey is RMNUIKZXCGJRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-6-9(8(11)12)4-2-1-3-5-9/h6H,1-5H2,(H,11,12).
What are the key properties of 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid?
1-(2-oxoethenyl)cyclohexane-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoethenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).