[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate

C30H52O2 — CID 175816594

IUPAC[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
SMILESCC/C=C\C=C/CCCCCCCCCC(=O)OCCCCCCCC/C=C\C=C/CC
InChIInChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-12H,3-4,13-29H2,1-2H3/b7-5-,8-6-,11-9-,12-10-
InChIKeyIYLLOZWVWSIUGI-CAVFYFSLSA-N
MW444.74 g/mol
LogP9.82
Rot. Bonds23

About [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate

[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate (PubChem CID 175816594) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate.

Molecular Properties

Compound Name[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
PubChem CID175816594
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
SMILESCC/C=C\C=C/CCCCCCCCCC(=O)OCCCCCCCC/C=C\C=C/CC
InChIInChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-12H,3-4,13-29H2,1-2H3/b7-5-,8-6-,11-9-,12-10-
InChIKeyIYLLOZWVWSIUGI-CAVFYFSLSA-N
XLogP9.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.82
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'}

Analyze [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate with MolForge

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Related Compounds

heptadecyl octadeca-9,11,13-trienoate
CID 168953218
heptyl octadeca-9,11,13-trienoate
CID 142761442
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetracosyl (Z)-icos-11-enoate
CID 72710761
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate?
The IUPAC name of [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate (CID 175816594) is [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate.
What is the SMILES notation for [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate?
The canonical SMILES for [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate is CC/C=C\C=C/CCCCCCCCCC(=O)OCCCCCCCC/C=C\C=C/CC.
What is the InChIKey of [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate?
The InChIKey is IYLLOZWVWSIUGI-CAVFYFSLSA-N. The full InChI is InChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-12H,3-4,13-29H2,1-2H3/b7-5-,8-6-,11-9-,12-10-.
What are the key properties of [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate?
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate has a molecular weight of 444.74 g/mol, XLogP of 9.82, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate is sourced from PubChem (CID 175816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).