(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid

C35H62O4 — CID 138150019

IUPAC(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h11,13,16,18,25,29,33H,3-10,12,14-15,17,19-24,26-28,30-32H2,1-2H3,(H,36,37)/b13-11-,18-16-,29-25-
InChIKeyFCEHLRTXTAYTII-KCZXXVGDSA-N
MW546.88 g/mol
LogP11.05
Rot. Bonds29

About (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid

(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid (PubChem CID 138150019) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid.

Molecular Properties

Compound Name(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid
PubChem CID138150019
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h11,13,16,18,25,29,33H,3-10,12,14-15,17,19-24,26-28,30-32H2,1-2H3,(H,36,37)/b13-11-,18-16-,29-25-
InChIKeyFCEHLRTXTAYTII-KCZXXVGDSA-N
XLogP11.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238
(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
CID 138132427
(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyicosa-11,14-dienoic acid
CID 138183743
(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
CID 138227025
(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
CID 138201815
(9Z,12Z)-8-tetradecanoyloxynonadeca-9,12-dienoic acid
CID 138226785
(11Z,14Z)-10-[(Z)-tetracos-13-enoyl]oxyicosa-11,14-dienoic acid
CID 138311912
(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid
CID 138117892
(11Z,14Z)-10-octadecanoyloxyhenicosa-11,14-dienoic acid
CID 138161589
(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
CID 138170393
(9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid
CID 138238510
(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid
CID 138186889

Frequently Asked Questions

What is the IUPAC name of (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid?
The IUPAC name of (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid (CID 138150019) is (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid.
What is the SMILES notation for (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid?
The canonical SMILES for (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid?
The InChIKey is FCEHLRTXTAYTII-KCZXXVGDSA-N. The full InChI is InChI=1S/C35H62O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h11,13,16,18,25,29,33H,3-10,12,14-15,17,19-24,26-28,30-32H2,1-2H3,(H,36,37)/b13-11-,18-16-,29-25-.
What are the key properties of (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid?
(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid has a molecular weight of 546.88 g/mol, XLogP of 11.05, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid is sourced from PubChem (CID 138150019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).