1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H24O3 — CID 71082970

IUPAC1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C1CCC(=O)CC1)C12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C17H24O3/c1-16(2,12-3-5-13(18)6-4-12)17-8-7-11(10-17)9-14(17)15(19)20/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyCRFCSPFWCRJCKU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds3

About 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 71082970) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID71082970
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C1CCC(=O)CC1)C12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C17H24O3/c1-16(2,12-3-5-13(18)6-4-12)17-8-7-11(10-17)9-14(17)15(19)20/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyCRFCSPFWCRJCKU-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 71082970) is 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C1CCC(=O)CC1)C12C=CC(CC1C(=O)O)C2.
What is the InChIKey of 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CRFCSPFWCRJCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,12-3-5-13(18)6-4-12)17-8-7-11(10-17)9-14(17)15(19)20/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxocyclohexyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 71082970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).