3-(3-methylbut-1-enylidene)oxolan-2-one

C9H12O2 — CID 135018805

IUPAC3-(3-methylbut-1-enylidene)oxolan-2-one
SMILESCC(C)C=C=C1CCOC1=O
InChIInChI=1S/C9H12O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,7H,5-6H2,1-2H3
InChIKeyZPIOREOGDPXKQI-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds1

About 3-(3-methylbut-1-enylidene)oxolan-2-one

3-(3-methylbut-1-enylidene)oxolan-2-one (PubChem CID 135018805) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-(3-methylbut-1-enylidene)oxolan-2-one.

Molecular Properties

Compound Name3-(3-methylbut-1-enylidene)oxolan-2-one
PubChem CID135018805
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-(3-methylbut-1-enylidene)oxolan-2-one
SMILESCC(C)C=C=C1CCOC1=O
InChIInChI=1S/C9H12O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,7H,5-6H2,1-2H3
InChIKeyZPIOREOGDPXKQI-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-1-enylidene)oxolan-2-one?
The IUPAC name of 3-(3-methylbut-1-enylidene)oxolan-2-one (CID 135018805) is 3-(3-methylbut-1-enylidene)oxolan-2-one.
What is the SMILES notation for 3-(3-methylbut-1-enylidene)oxolan-2-one?
The canonical SMILES for 3-(3-methylbut-1-enylidene)oxolan-2-one is CC(C)C=C=C1CCOC1=O.
What is the InChIKey of 3-(3-methylbut-1-enylidene)oxolan-2-one?
The InChIKey is ZPIOREOGDPXKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,7H,5-6H2,1-2H3.
What are the key properties of 3-(3-methylbut-1-enylidene)oxolan-2-one?
3-(3-methylbut-1-enylidene)oxolan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-1-enylidene)oxolan-2-one is sourced from PubChem (CID 135018805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).