(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid

C14H22O3 — CID 14195347

IUPAC(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid
SMILESCC1CCC(C(C)(C)C/C=C/C(=O)O)C(=O)C1
InChIInChI=1S/C14H22O3/c1-10-6-7-11(12(15)9-10)14(2,3)8-4-5-13(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyKICDEZOTFIFESR-SNAWJCMRSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds4

About (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid

(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid (PubChem CID 14195347) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid
PubChem CID14195347
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid
SMILESCC1CCC(C(C)(C)C/C=C/C(=O)O)C(=O)C1
InChIInChI=1S/C14H22O3/c1-10-6-7-11(12(15)9-10)14(2,3)8-4-5-13(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyKICDEZOTFIFESR-SNAWJCMRSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid?
The IUPAC name of (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid (CID 14195347) is (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid.
What is the SMILES notation for (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid?
The canonical SMILES for (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid is CC1CCC(C(C)(C)C/C=C/C(=O)O)C(=O)C1.
What is the InChIKey of (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid?
The InChIKey is KICDEZOTFIFESR-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-6-7-11(12(15)9-10)14(2,3)8-4-5-13(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid?
(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid is sourced from PubChem (CID 14195347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).