(3Z)-3-(1-ethoxyethylidene)oxan-4-one

C9H14O3 — CID 123581280

IUPAC(3Z)-3-(1-ethoxyethylidene)oxan-4-one
SMILESCCO/C(C)=C1/COCCC1=O
InChIInChI=1S/C9H14O3/c1-3-12-7(2)8-6-11-5-4-9(8)10/h3-6H2,1-2H3/b8-7-
InChIKeyYYAAEDMDMHETSJ-FPLPWBNLSA-N
MW170.21 g/mol
LogP1.29
Rot. Bonds2

About (3Z)-3-(1-ethoxyethylidene)oxan-4-one

(3Z)-3-(1-ethoxyethylidene)oxan-4-one (PubChem CID 123581280) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3Z)-3-(1-ethoxyethylidene)oxan-4-one.

Molecular Properties

Compound Name(3Z)-3-(1-ethoxyethylidene)oxan-4-one
PubChem CID123581280
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3Z)-3-(1-ethoxyethylidene)oxan-4-one
SMILESCCO/C(C)=C1/COCCC1=O
InChIInChI=1S/C9H14O3/c1-3-12-7(2)8-6-11-5-4-9(8)10/h3-6H2,1-2H3/b8-7-
InChIKeyYYAAEDMDMHETSJ-FPLPWBNLSA-N
XLogP1.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Methoxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 11790076
2,3,5-Trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 15859982
3-Ethoxymethyl-5,6-dimethylbenzo-1,4-quinone
CID 129853872
3,6,7-trimethyl-1H-isochromene-5,8-dione
CID 134867323
5,6-Dimethyl-2,3-dihydropyran-4-one
CID 69171354
6-Ethyl-5-methyl-2,3-dihydropyran-4-one
CID 85676401
2-Ethylidene-3-methylideneoxan-4-one
CID 123160328
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one
CID 143137831
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane
CID 143468347
2,3,6,7-Tetrahydrochromen-4-one
CID 145146689
2,3-Dihydrocyclohepta[b]pyran-4-one
CID 145264144
(3E)-2-methylidene-3-(2-methylprop-2-enylidene)oxan-4-one
CID 145658272

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-ethoxyethylidene)oxan-4-one?
The IUPAC name of (3Z)-3-(1-ethoxyethylidene)oxan-4-one (CID 123581280) is (3Z)-3-(1-ethoxyethylidene)oxan-4-one.
What is the SMILES notation for (3Z)-3-(1-ethoxyethylidene)oxan-4-one?
The canonical SMILES for (3Z)-3-(1-ethoxyethylidene)oxan-4-one is CCO/C(C)=C1/COCCC1=O.
What is the InChIKey of (3Z)-3-(1-ethoxyethylidene)oxan-4-one?
The InChIKey is YYAAEDMDMHETSJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-7(2)8-6-11-5-4-9(8)10/h3-6H2,1-2H3/b8-7-.
What are the key properties of (3Z)-3-(1-ethoxyethylidene)oxan-4-one?
(3Z)-3-(1-ethoxyethylidene)oxan-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-ethoxyethylidene)oxan-4-one is sourced from PubChem (CID 123581280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).