(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one

C8H12O3 — CID 45083163

IUPAC(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
SMILESCCCC1C/C(=C\O)C(=O)O1
InChIInChI=1S/C8H12O3/c1-2-3-7-4-6(5-9)8(10)11-7/h5,7,9H,2-4H2,1H3/b6-5+
InChIKeyOWZUSWZMWFAKOR-AATRIKPKSA-N
MW156.18 g/mol
LogP1.54
Rot. Bonds2

About (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one

(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one (PubChem CID 45083163) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
PubChem CID45083163
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
SMILESCCCC1C/C(=C\O)C(=O)O1
InChIInChI=1S/C8H12O3/c1-2-3-7-4-6(5-9)8(10)11-7/h5,7,9H,2-4H2,1H3/b6-5+
InChIKeyOWZUSWZMWFAKOR-AATRIKPKSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-ethyl-3-(hydroxymethylidene)oxolan-2-one
CID 121227205
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
CID 129205536
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
3-methylidene-5-pentyloxolan-2-one
CID 10583238
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
5-hydroxy-4-propyloxolan-2-one
CID 23531071
(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
CID 10993745
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one?
The IUPAC name of (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one (CID 45083163) is (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one is CCCC1C/C(=C\O)C(=O)O1.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one?
The InChIKey is OWZUSWZMWFAKOR-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7-4-6(5-9)8(10)11-7/h5,7,9H,2-4H2,1H3/b6-5+.
What are the key properties of (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one?
(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one has a molecular weight of 156.18 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one is sourced from PubChem (CID 45083163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).