ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate

C15H16O2 — CID 11299135

IUPACethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C=CCC1
InChIInChI=1S/C15H16O2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3
InChIKeyCBDNKQLPLHNIHD-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.35
Rot. Bonds3

About ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 11299135) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID11299135
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C=CCC1
InChIInChI=1S/C15H16O2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3
InChIKeyCBDNKQLPLHNIHD-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-phenylcyclohexa-1,3-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 ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate (CID 11299135) is ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)C=CCC1.
What is the InChIKey of ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CBDNKQLPLHNIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3.
What are the key properties of ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).