propyl octadec-12-enoate

C21H40O2 — CID 123380222

IUPACpropyl octadec-12-enoate
SMILESCCCCCC=CCCCCCCCCCCC(=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/h8-9H,3-7,10-20H2,1-2H3
InChIKeyUPKOUYYHJCTOHO-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About propyl octadec-12-enoate

propyl octadec-12-enoate (PubChem CID 123380222) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is propyl octadec-12-enoate.

Molecular Properties

Compound Namepropyl octadec-12-enoate
PubChem CID123380222
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namepropyl octadec-12-enoate
SMILESCCCCCC=CCCCCCCCCCCC(=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/h8-9H,3-7,10-20H2,1-2H3
InChIKeyUPKOUYYHJCTOHO-UHFFFAOYSA-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 (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl icosa-8,11,14-trienoate
CID 54202296
propan-1-ol;propyl octadec-9-enoate
CID 173390111
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
hexadec-9-enyl decanoate
CID 54234021
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of propyl octadec-12-enoate?
The IUPAC name of propyl octadec-12-enoate (CID 123380222) is propyl octadec-12-enoate.
What is the SMILES notation for propyl octadec-12-enoate?
The canonical SMILES for propyl octadec-12-enoate is CCCCCC=CCCCCCCCCCCC(=O)OCCC.
What is the InChIKey of propyl octadec-12-enoate?
The InChIKey is UPKOUYYHJCTOHO-UHFFFAOYSA-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/h8-9H,3-7,10-20H2,1-2H3.
What are the key properties of propyl octadec-12-enoate?
propyl octadec-12-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 octadec-12-enoate is sourced from PubChem (CID 123380222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).