methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate

C11H14O3 — CID 18707219

IUPACmethyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate
SMILESC=CCC1(O)C=CCC=C1C(=O)OC
InChIInChI=1S/C11H14O3/c1-3-7-11(13)8-5-4-6-9(11)10(12)14-2/h3,5-6,8,13H,1,4,7H2,2H3
InChIKeyVOEBXXZRLBFWTG-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.35
Rot. Bonds3

About methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate

methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 18707219) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate
PubChem CID18707219
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate
SMILESC=CCC1(O)C=CCC=C1C(=O)OC
InChIInChI=1S/C11H14O3/c1-3-7-11(13)8-5-4-6-9(11)10(12)14-2/h3,5-6,8,13H,1,4,7H2,2H3
InChIKeyVOEBXXZRLBFWTG-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-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

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate (CID 18707219) is methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate is C=CCC1(O)C=CCC=C1C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is VOEBXXZRLBFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-7-11(13)8-5-4-6-9(11)10(12)14-2/h3,5-6,8,13H,1,4,7H2,2H3.
What are the key properties of methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate?
methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-prop-2-enylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 18707219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).