methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate

C15H24O3 — CID 135038203

IUPACmethyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate
SMILESCOC(=O)C(CC1=C(C)CCCC1(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-10-7-6-8-15(3,4)13(10)9-12(11(2)16)14(17)18-5/h12H,6-9H2,1-5H3
InChIKeyGPYATVCBLCKLNB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate

methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate (PubChem CID 135038203) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate
PubChem CID135038203
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate
SMILESCOC(=O)C(CC1=C(C)CCCC1(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-10-7-6-8-15(3,4)13(10)9-12(11(2)16)14(17)18-5/h12H,6-9H2,1-5H3
InChIKeyGPYATVCBLCKLNB-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate 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 methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate?
The IUPAC name of methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate (CID 135038203) is methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate?
The canonical SMILES for methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate is COC(=O)C(CC1=C(C)CCCC1(C)C)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate?
The InChIKey is GPYATVCBLCKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-7-6-8-15(3,4)13(10)9-12(11(2)16)14(17)18-5/h12H,6-9H2,1-5H3.
What are the key properties of methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate?
methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate is sourced from PubChem (CID 135038203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).