4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one

C12H20O2 — CID 103447394

IUPAC4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one
SMILESCC=C(CC)C(=O)CCC1CCCO1
InChIInChI=1S/C12H20O2/c1-3-10(4-2)12(13)8-7-11-6-5-9-14-11/h3,11H,4-9H2,1-2H3
InChIKeyJWDMVQVSURQLCF-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds5

About 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one

4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one (PubChem CID 103447394) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one.

Molecular Properties

Compound Name4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one
PubChem CID103447394
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one
SMILESCC=C(CC)C(=O)CCC1CCCO1
InChIInChI=1S/C12H20O2/c1-3-10(4-2)12(13)8-7-11-6-5-9-14-11/h3,11H,4-9H2,1-2H3
InChIKeyJWDMVQVSURQLCF-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 115780995
1-(oxolan-2-yl)undecan-4-one
CID 114976697
N-butyl-N-methyl-3-(oxolan-2-yl)propanamide
CID 86929613
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
1-cyclopropyl-3-(oxan-2-yl)propan-1-one
CID 79416719
4-(oxolan-2-yl)-1-(4-propylcyclohexyl)butan-1-one
CID 65425226
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
2-(oxolan-2-yl)ethanol;propan-2-one
CID 70356947
1-(1-ethoxycycloheptyl)-3-(oxolan-2-yl)propan-1-one
CID 116750803
7-(oxolan-2-yl)heptanoic acid
CID 174977398

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one?
The IUPAC name of 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one (CID 103447394) is 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one.
What is the SMILES notation for 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one?
The canonical SMILES for 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one is CC=C(CC)C(=O)CCC1CCCO1.
What is the InChIKey of 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one?
The InChIKey is JWDMVQVSURQLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-10(4-2)12(13)8-7-11-6-5-9-14-11/h3,11H,4-9H2,1-2H3.
What are the key properties of 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one?
4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(oxolan-2-yl)hex-4-en-3-one is sourced from PubChem (CID 103447394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).