(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one

C9H14O3 — CID 89184931

IUPAC(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one
SMILESC/C=C1/COC(=O)C1C(O)CC
InChIInChI=1S/C9H14O3/c1-3-6-5-12-9(11)8(6)7(10)4-2/h3,7-8,10H,4-5H2,1-2H3/b6-3-
InChIKeyGWVCIZRHGATHMR-UTCJRWHESA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one

(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one (PubChem CID 89184931) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one.

Molecular Properties

Compound Name(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one
PubChem CID89184931
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one
SMILESC/C=C1/COC(=O)C1C(O)CC
InChIInChI=1S/C9H14O3/c1-3-6-5-12-9(11)8(6)7(10)4-2/h3,7-8,10H,4-5H2,1-2H3/b6-3-
InChIKeyGWVCIZRHGATHMR-UTCJRWHESA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one?
The IUPAC name of (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one (CID 89184931) is (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one.
What is the SMILES notation for (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one?
The canonical SMILES for (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one is C/C=C1/COC(=O)C1C(O)CC.
What is the InChIKey of (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one?
The InChIKey is GWVCIZRHGATHMR-UTCJRWHESA-N. The full InChI is InChI=1S/C9H14O3/c1-3-6-5-12-9(11)8(6)7(10)4-2/h3,7-8,10H,4-5H2,1-2H3/b6-3-.
What are the key properties of (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one?
(4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-3-(1-hydroxypropyl)oxolan-2-one is sourced from PubChem (CID 89184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).