(3E)-3-butylidene-5-methyloxolan-2-one

C9H14O2 — CID 10796968

IUPAC(3E)-3-butylidene-5-methyloxolan-2-one
SMILESCCC/C=C1\CC(C)OC1=O
InChIInChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)11-9(8)10/h5,7H,3-4,6H2,1-2H3/b8-5+
InChIKeyBHHYZKGIWKJVAL-VMPITWQZSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds2

About (3E)-3-butylidene-5-methyloxolan-2-one

(3E)-3-butylidene-5-methyloxolan-2-one (PubChem CID 10796968) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E)-3-butylidene-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-butylidene-5-methyloxolan-2-one
PubChem CID10796968
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E)-3-butylidene-5-methyloxolan-2-one
SMILESCCC/C=C1\CC(C)OC1=O
InChIInChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)11-9(8)10/h5,7H,3-4,6H2,1-2H3/b8-5+
InChIKeyBHHYZKGIWKJVAL-VMPITWQZSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-butylidene-5-methyloxolan-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 (3E)-3-butylidene-5-methyloxolan-2-one?
The IUPAC name of (3E)-3-butylidene-5-methyloxolan-2-one (CID 10796968) is (3E)-3-butylidene-5-methyloxolan-2-one.
What is the SMILES notation for (3E)-3-butylidene-5-methyloxolan-2-one?
The canonical SMILES for (3E)-3-butylidene-5-methyloxolan-2-one is CCC/C=C1\CC(C)OC1=O.
What is the InChIKey of (3E)-3-butylidene-5-methyloxolan-2-one?
The InChIKey is BHHYZKGIWKJVAL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)11-9(8)10/h5,7H,3-4,6H2,1-2H3/b8-5+.
What are the key properties of (3E)-3-butylidene-5-methyloxolan-2-one?
(3E)-3-butylidene-5-methyloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-butylidene-5-methyloxolan-2-one is sourced from PubChem (CID 10796968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).