pentadecyl (E)-hept-2-enoate

C22H42O2 — CID 91713289

IUPACpentadecyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24-22(23)20-18-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3/b20-18+
InChIKeyMNKUQIGXHBMCJK-CZIZESTLSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About pentadecyl (E)-hept-2-enoate

pentadecyl (E)-hept-2-enoate (PubChem CID 91713289) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is pentadecyl (E)-hept-2-enoate.

Molecular Properties

Compound Namepentadecyl (E)-hept-2-enoate
PubChem CID91713289
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namepentadecyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24-22(23)20-18-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3/b20-18+
InChIKeyMNKUQIGXHBMCJK-CZIZESTLSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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 pentadecyl (E)-hept-2-enoate?
The IUPAC name of pentadecyl (E)-hept-2-enoate (CID 91713289) is pentadecyl (E)-hept-2-enoate.
What is the SMILES notation for pentadecyl (E)-hept-2-enoate?
The canonical SMILES for pentadecyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl (E)-hept-2-enoate?
The InChIKey is MNKUQIGXHBMCJK-CZIZESTLSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24-22(23)20-18-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3/b20-18+.
What are the key properties of pentadecyl (E)-hept-2-enoate?
pentadecyl (E)-hept-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (E)-hept-2-enoate is sourced from PubChem (CID 91713289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).