3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one

C16H24O4 — CID 160933058

IUPAC3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
SMILESCC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O
InChIInChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySTMXQVJVWHZGFP-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds2

About 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one

3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one (PubChem CID 160933058) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
PubChem CID160933058
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
SMILESCC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O
InChIInChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySTMXQVJVWHZGFP-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butylidene-5-methyloxolan-2-one;3-ethylidene-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 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The IUPAC name of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one (CID 160933058) is 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one.
What is the SMILES notation for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The canonical SMILES for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one is CC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O.
What is the InChIKey of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The InChIKey is STMXQVJVWHZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3.
What are the key properties of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one has a molecular weight of 280.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one is sourced from PubChem (CID 160933058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).