(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one

C9H14O4 — CID 130142214

IUPAC(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1OC(C)OCC1O
InChIInChI=1S/C9H14O4/c1-6(10)3-4-9-8(11)5-12-7(2)13-9/h3-4,7-9,11H,5H2,1-2H3/b4-3+
InChIKeyWIYYSJAEAYWKMV-ONEGZZNKSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds2

About (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one

(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one (PubChem CID 130142214) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one
PubChem CID130142214
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1OC(C)OCC1O
InChIInChI=1S/C9H14O4/c1-6(10)3-4-9-8(11)5-12-7(2)13-9/h3-4,7-9,11H,5H2,1-2H3/b4-3+
InChIKeyWIYYSJAEAYWKMV-ONEGZZNKSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
(E)-4-cyclopenta-2,4-dien-1-ylbut-3-en-2-one
CID 11986903
4-(hydroxymethyl)-2-methyl-1,3-dioxan-5-ol
CID 14134374
(2S,4R)-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]oxolane-3,4-diol
CID 129085380
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] but-2-enedioate
CID 158708961
(4aR,7S,8R,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91271052
(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one
CID 177231116
(2-methyl-1,3-dioxolan-4-yl) formate
CID 175326174
[(4aR,6S,8S,8aS)-6-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 56636288
(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one (CID 130142214) is (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one is CC(=O)/C=C/C1OC(C)OCC1O.
What is the InChIKey of (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one?
The InChIKey is WIYYSJAEAYWKMV-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)3-4-9-8(11)5-12-7(2)13-9/h3-4,7-9,11H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one?
(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one is sourced from PubChem (CID 130142214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).