2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one

C15H24O3 — CID 175831825

IUPAC2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one
SMILESCC1=CC[C@@H](C(C)(C)OC2CC(=O)CCO2)CC1
InChIInChI=1S/C15H24O3/c1-11-4-6-12(7-5-11)15(2,3)18-14-10-13(16)8-9-17-14/h4,12,14H,5-10H2,1-3H3/t12-,14?/m1/s1
InChIKeyDTZNRURVOZOPJK-PUODRLBUSA-N
MW252.35 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one

2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one (PubChem CID 175831825) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one.

Molecular Properties

Compound Name2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one
PubChem CID175831825
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one
SMILESCC1=CC[C@@H](C(C)(C)OC2CC(=O)CCO2)CC1
InChIInChI=1S/C15H24O3/c1-11-4-6-12(7-5-11)15(2,3)18-14-10-13(16)8-9-17-14/h4,12,14H,5-10H2,1-3H3/t12-,14?/m1/s1
InChIKeyDTZNRURVOZOPJK-PUODRLBUSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one 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 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one?
The IUPAC name of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one (CID 175831825) is 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one.
What is the SMILES notation for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one?
The canonical SMILES for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one is CC1=CC[C@@H](C(C)(C)OC2CC(=O)CCO2)CC1.
What is the InChIKey of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one?
The InChIKey is DTZNRURVOZOPJK-PUODRLBUSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-4-6-12(7-5-11)15(2,3)18-14-10-13(16)8-9-17-14/h4,12,14H,5-10H2,1-3H3/t12-,14?/m1/s1.
What are the key properties of 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one?
2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one has a molecular weight of 252.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-one is sourced from PubChem (CID 175831825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).