(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one

C10H14O2 — CID 101410410

IUPAC(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one
SMILESCC(C)=CC/C=C1\CCOC1=O
InChIInChI=1S/C10H14O2/c1-8(2)4-3-5-9-6-7-12-10(9)11/h4-5H,3,6-7H2,1-2H3/b9-5+
InChIKeyCPLJYHROMJLAPW-WEVVVXLNSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds2

About (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one

(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one (PubChem CID 101410410) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one
PubChem CID101410410
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one
SMILESCC(C)=CC/C=C1\CCOC1=O
InChIInChI=1S/C10H14O2/c1-8(2)4-3-5-9-6-7-12-10(9)11/h4-5H,3,6-7H2,1-2H3/b9-5+
InChIKeyCPLJYHROMJLAPW-WEVVVXLNSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one (CID 101410410) is (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one is CC(C)=CC/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one?
The InChIKey is CPLJYHROMJLAPW-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(2)4-3-5-9-6-7-12-10(9)11/h4-5H,3,6-7H2,1-2H3/b9-5+.
What are the key properties of (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one?
(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-methylpent-3-enylidene)oxolan-2-one is sourced from PubChem (CID 101410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).