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

C32H58O4 — CID 134740628

IUPAC12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C32H58O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32(35)36-30(4-2)27-24-21-18-16-17-19-22-25-28-31(33)34/h8-9,11-12,30H,3-7,10,13-29H2,1-2H3,(H,33,34)/b9-8-,12-11-
InChIKeyJEMWFLKTRQKFOX-MURFETPASA-N
MW506.81 g/mol
LogP10.11
Rot. Bonds27

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

12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid (PubChem CID 134740628) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
PubChem CID134740628
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Name12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C32H58O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32(35)36-30(4-2)27-24-21-18-16-17-19-22-25-28-31(33)34/h8-9,11-12,30H,3-7,10,13-29H2,1-2H3,(H,33,34)/b9-8-,12-11-
InChIKeyJEMWFLKTRQKFOX-MURFETPASA-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'}

Analyze 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid with MolForge

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Related Compounds

14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
(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
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259

Frequently Asked Questions

What is the IUPAC name of 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The IUPAC name of 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid (CID 134740628) is 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid.
What is the SMILES notation for 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The canonical SMILES for 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
The InChIKey is JEMWFLKTRQKFOX-MURFETPASA-N. The full InChI is InChI=1S/C32H58O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32(35)36-30(4-2)27-24-21-18-16-17-19-22-25-28-31(33)34/h8-9,11-12,30H,3-7,10,13-29H2,1-2H3,(H,33,34)/b9-8-,12-11-.
What are the key properties of 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid?
12-[(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 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid is sourced from PubChem (CID 134740628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).