(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate

C16H18O4 — CID 91698143

IUPAC(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
SMILESC=CC(=O)Oc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H18O4/c1-2-15(17)19-13-9-6-10-14(11-13)20-16(18)12-7-4-3-5-8-12/h2,6,9-12H,1,3-5,7-8H2
InChIKeyRWCNQCIMLCBXJZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.26
Rot. Bonds4

About (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate

(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate (PubChem CID 91698143) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
PubChem CID91698143
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
SMILESC=CC(=O)Oc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H18O4/c1-2-15(17)19-13-9-6-10-14(11-13)20-16(18)12-7-4-3-5-8-12/h2,6,9-12H,1,3-5,7-8H2
InChIKeyRWCNQCIMLCBXJZ-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate 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 (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate?
The IUPAC name of (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate (CID 91698143) is (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate?
The canonical SMILES for (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate is C=CC(=O)Oc1cccc(OC(=O)C2CCCCC2)c1.
What is the InChIKey of (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate?
The InChIKey is RWCNQCIMLCBXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-15(17)19-13-9-6-10-14(11-13)20-16(18)12-7-4-3-5-8-12/h2,6,9-12H,1,3-5,7-8H2.
What are the key properties of (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate?
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 91698143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).