ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate

C11H12O4 — CID 67823456

IUPACethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESC=COC(=O)C1C=CC=CC1(O)C(C)=O
InChIInChI=1S/C11H12O4/c1-3-15-10(13)9-6-4-5-7-11(9,14)8(2)12/h3-7,9,14H,1H2,2H3
InChIKeySLXYWNWVMDAOPW-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.74
Rot. Bonds3

About ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate

ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 67823456) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID67823456
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESC=COC(=O)C1C=CC=CC1(O)C(C)=O
InChIInChI=1S/C11H12O4/c1-3-15-10(13)9-6-4-5-7-11(9,14)8(2)12/h3-7,9,14H,1H2,2H3
InChIKeySLXYWNWVMDAOPW-UHFFFAOYSA-N
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate 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

2-Acetylsalicylic acid
CID 17841705
2-Acetyl-3,5-dibromosalicylic acid
CID 57350758
2,3-Diacetylphloroglucinol
CID 132277502
2-Ethyl-4-oxohexylsalicylic acid
CID 171905909
1-Hydroxyphenyllactic acid
CID 177256113
Magnesium bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 71434987
ZINC bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 170845352
6-Ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17900828
6-Ethyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17972244
6-Acetyl-3-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 21115277
6-Ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 66586665
2-Acetyl-4-hydroxysalicylic acid
CID 67586083

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 67823456) is ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate is C=COC(=O)C1C=CC=CC1(O)C(C)=O.
What is the InChIKey of ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SLXYWNWVMDAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-15-10(13)9-6-4-5-7-11(9,14)8(2)12/h3-7,9,14H,1H2,2H3.
What are the key properties of ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67823456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).