propyl (E)-octadec-9-enoate

C21H40O2 — CID 5463340

IUPACpropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCC
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+
InChIKeyBVWMJLIIGRDFEI-VAWYXSNFSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About propyl (E)-octadec-9-enoate

propyl (E)-octadec-9-enoate (PubChem CID 5463340) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is propyl (E)-octadec-9-enoate.

Molecular Properties

Compound Namepropyl (E)-octadec-9-enoate
PubChem CID5463340
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namepropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCC
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+
InChIKeyBVWMJLIIGRDFEI-VAWYXSNFSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
propan-1-ol;propyl octadec-9-enoate
CID 173390111
propyl icosa-8,11,14-trienoate
CID 54202296
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of propyl (E)-octadec-9-enoate?
The IUPAC name of propyl (E)-octadec-9-enoate (CID 5463340) is propyl (E)-octadec-9-enoate.
What is the SMILES notation for propyl (E)-octadec-9-enoate?
The canonical SMILES for propyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCC.
What is the InChIKey of propyl (E)-octadec-9-enoate?
The InChIKey is BVWMJLIIGRDFEI-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+.
What are the key properties of propyl (E)-octadec-9-enoate?
propyl (E)-octadec-9-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-octadec-9-enoate is sourced from PubChem (CID 5463340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).