oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

C14H16O3 — CID 6232217

IUPACoxolan-2-ylmethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC1CCCO1
InChIInChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+
InChIKeyQCMSQCLNALBZOD-CMDGGOBGSA-N
MW232.28 g/mol
LogP2.42
Rot. Bonds4

About oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate (PubChem CID 6232217) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (E)-3-phenylprop-2-enoate
PubChem CID6232217
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameoxolan-2-ylmethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC1CCCO1
InChIInChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+
InChIKeyQCMSQCLNALBZOD-CMDGGOBGSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate (CID 6232217) is oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate?
The InChIKey is QCMSQCLNALBZOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+.
What are the key properties of oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate?
oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).