4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid

C15H22O3 — CID 71339703

IUPAC4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(=CC(=O)CC(C)C)C1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,18)
InChIKeyIVWKCWHRLFIGCR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds5

About 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid

4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid (PubChem CID 71339703) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid
PubChem CID71339703
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(=CC(=O)CC(C)C)C1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,18)
InChIKeyIVWKCWHRLFIGCR-UHFFFAOYSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid (CID 71339703) is 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid is CC(=CC(=O)CC(C)C)C1CC=C(C(=O)O)CC1.
What is the InChIKey of 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid?
The InChIKey is IVWKCWHRLFIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,18).
What are the key properties of 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid?
4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 71339703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).