ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate

C15H16O4 — CID 174779093

IUPACethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
SMILESCCOC(=O)OC1(O)CC=CC=C1c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-18-14(16)19-15(17)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-10,17H,2,11H2,1H3
InChIKeyNOPMXCPYGZVLOK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.89
Rot. Bonds3

About ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate

ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate (PubChem CID 174779093) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate.

Molecular Properties

Compound Nameethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
PubChem CID174779093
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
SMILESCCOC(=O)OC1(O)CC=CC=C1c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-18-14(16)19-15(17)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-10,17H,2,11H2,1H3
InChIKeyNOPMXCPYGZVLOK-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate 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 (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate?
The IUPAC name of ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate (CID 174779093) is ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate.
What is the SMILES notation for ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate?
The canonical SMILES for ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate is CCOC(=O)OC1(O)CC=CC=C1c1ccccc1.
What is the InChIKey of ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate?
The InChIKey is NOPMXCPYGZVLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-18-14(16)19-15(17)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate?
ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate has a molecular weight of 260.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate is sourced from PubChem (CID 174779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).