docosyl 3-phenylprop-2-enoate

C31H52O2 — CID 86182202

IUPACdocosyl 3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C31H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-33-31(32)28-27-30-25-22-21-23-26-30/h21-23,25-28H,2-20,24,29H2,1H3
InChIKeyZGRCOLFLALSJHW-UHFFFAOYSA-N
MW456.76 g/mol
LogP10.06
Rot. Bonds23

About docosyl 3-phenylprop-2-enoate

docosyl 3-phenylprop-2-enoate (PubChem CID 86182202) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is docosyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Namedocosyl 3-phenylprop-2-enoate
PubChem CID86182202
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Namedocosyl 3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C31H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-33-31(32)28-27-30-25-22-21-23-26-30/h21-23,25-28H,2-20,24,29H2,1H3
InChIKeyZGRCOLFLALSJHW-UHFFFAOYSA-N
XLogP10.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of docosyl 3-phenylprop-2-enoate?
The IUPAC name of docosyl 3-phenylprop-2-enoate (CID 86182202) is docosyl 3-phenylprop-2-enoate.
What is the SMILES notation for docosyl 3-phenylprop-2-enoate?
The canonical SMILES for docosyl 3-phenylprop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1.
What is the InChIKey of docosyl 3-phenylprop-2-enoate?
The InChIKey is ZGRCOLFLALSJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-33-31(32)28-27-30-25-22-21-23-26-30/h21-23,25-28H,2-20,24,29H2,1H3.
What are the key properties of docosyl 3-phenylprop-2-enoate?
docosyl 3-phenylprop-2-enoate has a molecular weight of 456.76 g/mol, XLogP of 10.06, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 3-phenylprop-2-enoate is sourced from PubChem (CID 86182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).