heptyl octadeca-9,11,13-trienoate

C25H44O2 — CID 142761442

IUPACheptyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C25H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h9-14H,3-8,15-24H2,1-2H3
InChIKeyPLTZOPYEKATURZ-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.09
Rot. Bonds19

About heptyl octadeca-9,11,13-trienoate

heptyl octadeca-9,11,13-trienoate (PubChem CID 142761442) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is heptyl octadeca-9,11,13-trienoate.

Molecular Properties

Compound Nameheptyl octadeca-9,11,13-trienoate
PubChem CID142761442
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Nameheptyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C25H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h9-14H,3-8,15-24H2,1-2H3
InChIKeyPLTZOPYEKATURZ-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl octadeca-9,11,13-trienoate
CID 168953218
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetracosyl (Z)-icos-11-enoate
CID 72710761
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of heptyl octadeca-9,11,13-trienoate?
The IUPAC name of heptyl octadeca-9,11,13-trienoate (CID 142761442) is heptyl octadeca-9,11,13-trienoate.
What is the SMILES notation for heptyl octadeca-9,11,13-trienoate?
The canonical SMILES for heptyl octadeca-9,11,13-trienoate is CCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl octadeca-9,11,13-trienoate?
The InChIKey is PLTZOPYEKATURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h9-14H,3-8,15-24H2,1-2H3.
What are the key properties of heptyl octadeca-9,11,13-trienoate?
heptyl octadeca-9,11,13-trienoate has a molecular weight of 376.63 g/mol, XLogP of 8.09, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl octadeca-9,11,13-trienoate is sourced from PubChem (CID 142761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).