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

C7H10O2 — CID 5325630

IUPAC(3E)-3-propylideneoxolan-2-one
SMILESCC/C=C1\CCOC1=O
InChIInChI=1S/C7H10O2/c1-2-3-6-4-5-9-7(6)8/h3H,2,4-5H2,1H3/b6-3+
InChIKeyBQZOCIXOOMBTEJ-ZZXKWVIFSA-N
MW126.15 g/mol
LogP1.27
Rot. Bonds1

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

(3E)-3-propylideneoxolan-2-one (PubChem CID 5325630) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (3E)-3-propylideneoxolan-2-one.

Molecular Properties

Compound Name(3E)-3-propylideneoxolan-2-one
PubChem CID5325630
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(3E)-3-propylideneoxolan-2-one
SMILESCC/C=C1\CCOC1=O
InChIInChI=1S/C7H10O2/c1-2-3-6-4-5-9-7(6)8/h3H,2,4-5H2,1H3/b6-3+
InChIKeyBQZOCIXOOMBTEJ-ZZXKWVIFSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.27
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)-3-propylideneoxolan-2-one?
The IUPAC name of (3E)-3-propylideneoxolan-2-one (CID 5325630) is (3E)-3-propylideneoxolan-2-one.
What is the SMILES notation for (3E)-3-propylideneoxolan-2-one?
The canonical SMILES for (3E)-3-propylideneoxolan-2-one is CC/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-propylideneoxolan-2-one?
The InChIKey is BQZOCIXOOMBTEJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-6-4-5-9-7(6)8/h3H,2,4-5H2,1H3/b6-3+.
What are the key properties of (3E)-3-propylideneoxolan-2-one?
(3E)-3-propylideneoxolan-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-propylideneoxolan-2-one is sourced from PubChem (CID 5325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).