(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one

C9H14O3 — CID 162934563

IUPAC(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one
SMILESC/C=C1/C(=O)OCC[C@@H]1CCO
InChIInChI=1S/C9H14O3/c1-2-8-7(3-5-10)4-6-12-9(8)11/h2,7,10H,3-6H2,1H3/b8-2+/t7-/m0/s1
InChIKeyQAFOMHKCGGXHGV-QKSMNGRGSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one

(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one (PubChem CID 162934563) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one
PubChem CID162934563
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one
SMILESC/C=C1/C(=O)OCC[C@@H]1CCO
InChIInChI=1S/C9H14O3/c1-2-8-7(3-5-10)4-6-12-9(8)11/h2,7,10H,3-6H2,1H3/b8-2+/t7-/m0/s1
InChIKeyQAFOMHKCGGXHGV-QKSMNGRGSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Vibralactone J
CID 139584520
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
5-methyl-2-[(5-oxo-2H-uran-3-yl)methyl]hex-4-enoic acid
CID 163016860
2-(5-Ethylidene-2-oxooxan-4-yl)acetic acid
CID 69749229
Verbeofflin I
CID 101875571
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
Cyclopent-3-ene-1,3-dicarboxylic acid 3-ethyl ester
CID 129823887
Fusarin H
CID 163110811
Pseudallecin B
CID 170989498
(5Z)-5-Ethylidene-4-(2-hydroxyethyl)tetrahydro-2H-pyran-2-one
CID 5367539
(3E)-3-propylideneoxan-2-one
CID 13398830
(3Z)-3-propylideneoxan-2-one
CID 13398831

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The IUPAC name of (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one (CID 162934563) is (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one.
What is the SMILES notation for (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The canonical SMILES for (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one is C/C=C1/C(=O)OCC[C@@H]1CCO.
What is the InChIKey of (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The InChIKey is QAFOMHKCGGXHGV-QKSMNGRGSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-8-7(3-5-10)4-6-12-9(8)11/h2,7,10H,3-6H2,1H3/b8-2+/t7-/m0/s1.
What are the key properties of (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-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 (3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one is sourced from PubChem (CID 162934563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).