[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate

C13H14O4 — CID 20812373

IUPAC[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1C=CC(/C(O)=C/C(C)=O)=CC1
InChIInChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-6,8,11,15H,1,7H2,2H3/b12-8-
InChIKeySRAJARJPCQHOEK-WQLSENKSSA-N
MW234.25 g/mol
LogP2.00
Rot. Bonds4

About [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate

[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 20812373) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID20812373
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1C=CC(/C(O)=C/C(C)=O)=CC1
InChIInChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-6,8,11,15H,1,7H2,2H3/b12-8-
InChIKeySRAJARJPCQHOEK-WQLSENKSSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate 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

methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate
CID 167215946
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate
CID 143452408
[4-[3-[(4-phenylphenyl)-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 134550742
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
CID 23260133
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416
(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
CID 89208640
4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
CID 163747982
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
[2-(1-hydroxyethoxy)cyclohexyl] 2-(2-prop-2-enoyloxycyclohexyl)oxypropanoate
CID 89484853
7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate
CID 163516342

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 20812373) is [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1C=CC(/C(O)=C/C(C)=O)=CC1.
What is the InChIKey of [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is SRAJARJPCQHOEK-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-6,8,11,15H,1,7H2,2H3/b12-8-.
What are the key properties of [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate?
[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 20812373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).