1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one

C12H20O2 — CID 103167947

IUPAC1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CC(OCC)C1
InChIInChI=1S/C12H20O2/c1-4-14-12-7-10(8-12)6-11(13)5-9(2)3/h10,12H,2,4-8H2,1,3H3
InChIKeyOVTWLMNBUALAQE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds6

About 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one

1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one (PubChem CID 103167947) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one
PubChem CID103167947
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CC(OCC)C1
InChIInChI=1S/C12H20O2/c1-4-14-12-7-10(8-12)6-11(13)5-9(2)3/h10,12H,2,4-8H2,1,3H3
InChIKeyOVTWLMNBUALAQE-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-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 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one?
The IUPAC name of 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one (CID 103167947) is 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one is C=C(C)CC(=O)CC1CC(OCC)C1.
What is the InChIKey of 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one?
The InChIKey is OVTWLMNBUALAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-12-7-10(8-12)6-11(13)5-9(2)3/h10,12H,2,4-8H2,1,3H3.
What are the key properties of 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one?
1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycyclobutyl)-4-methylpent-4-en-2-one is sourced from PubChem (CID 103167947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).