5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid

C32H58O4 — CID 134752196

IUPAC5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29H2,1-2H3,(H,33,34)/b12-11-,15-14-
InChIKeyNGMCBTGAVDITNB-HDXUUTQWSA-N
MW506.81 g/mol
LogP10.11
Rot. Bonds27

About 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid

5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid (PubChem CID 134752196) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
PubChem CID134752196
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29H2,1-2H3,(H,33,34)/b12-11-,15-14-
InChIKeyNGMCBTGAVDITNB-HDXUUTQWSA-N
XLogP10.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 510.11
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

5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134721065
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
CID 134781541
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
CID 134745298
5-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554
5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
CID 134721449
(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138282596
(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
CID 138126695
6-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134739144
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357

Frequently Asked Questions

What is the IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid (CID 134752196) is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid.
What is the SMILES notation for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The canonical SMILES for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The InChIKey is NGMCBTGAVDITNB-HDXUUTQWSA-N. The full InChI is InChI=1S/C32H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29H2,1-2H3,(H,33,34)/b12-11-,15-14-.
What are the key properties of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid has a molecular weight of 506.81 g/mol, XLogP of 10.11, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid is sourced from PubChem (CID 134752196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).