5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one

C14H22O2 — CID 3023978

IUPAC5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one
SMILESCC(C)C1CC=C(CC2CCC(=O)O2)CC1
InChIInChI=1S/C14H22O2/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14(15)16-13/h3,10,12-13H,4-9H2,1-2H3
InChIKeyWBQWMDBLUQLXSV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds3

About 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one

5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one (PubChem CID 3023978) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one
PubChem CID3023978
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one
SMILESCC(C)C1CC=C(CC2CCC(=O)O2)CC1
InChIInChI=1S/C14H22O2/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14(15)16-13/h3,10,12-13H,4-9H2,1-2H3
InChIKeyWBQWMDBLUQLXSV-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-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 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one?
The IUPAC name of 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one (CID 3023978) is 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one.
What is the SMILES notation for 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one?
The canonical SMILES for 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one is CC(C)C1CC=C(CC2CCC(=O)O2)CC1.
What is the InChIKey of 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one?
The InChIKey is WBQWMDBLUQLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14(15)16-13/h3,10,12-13H,4-9H2,1-2H3.
What are the key properties of 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one?
5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylcyclohexen-1-yl)methyl]oxolan-2-one is sourced from PubChem (CID 3023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).