(3E)-5-methyl-3-propylideneoxolan-2-one

C8H12O2 — CID 10820611

IUPAC(3E)-5-methyl-3-propylideneoxolan-2-one
SMILESCC/C=C1\CC(C)OC1=O
InChIInChI=1S/C8H12O2/c1-3-4-7-5-6(2)10-8(7)9/h4,6H,3,5H2,1-2H3/b7-4+
InChIKeyFEMNIQHEULUJGS-QPJJXVBHSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds1

About (3E)-5-methyl-3-propylideneoxolan-2-one

(3E)-5-methyl-3-propylideneoxolan-2-one (PubChem CID 10820611) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3E)-5-methyl-3-propylideneoxolan-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-propylideneoxolan-2-one
PubChem CID10820611
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3E)-5-methyl-3-propylideneoxolan-2-one
SMILESCC/C=C1\CC(C)OC1=O
InChIInChI=1S/C8H12O2/c1-3-4-7-5-6(2)10-8(7)9/h4,6H,3,5H2,1-2H3/b7-4+
InChIKeyFEMNIQHEULUJGS-QPJJXVBHSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
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 (3E)-5-methyl-3-propylideneoxolan-2-one?
The IUPAC name of (3E)-5-methyl-3-propylideneoxolan-2-one (CID 10820611) is (3E)-5-methyl-3-propylideneoxolan-2-one.
What is the SMILES notation for (3E)-5-methyl-3-propylideneoxolan-2-one?
The canonical SMILES for (3E)-5-methyl-3-propylideneoxolan-2-one is CC/C=C1\CC(C)OC1=O.
What is the InChIKey of (3E)-5-methyl-3-propylideneoxolan-2-one?
The InChIKey is FEMNIQHEULUJGS-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-7-5-6(2)10-8(7)9/h4,6H,3,5H2,1-2H3/b7-4+.
What are the key properties of (3E)-5-methyl-3-propylideneoxolan-2-one?
(3E)-5-methyl-3-propylideneoxolan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-propylideneoxolan-2-one is sourced from PubChem (CID 10820611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).