7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid

C26H46O4 — CID 138280532

IUPAC7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23-26(29)30-24(20-4-2)21-17-16-18-22-25(27)28/h6-7,9-10,24H,3-5,8,11-23H2,1-2H3,(H,27,28)/b7-6-,10-9-
InChIKeyVKLBULCHUXCUJR-HZJYTTRNSA-N
MW422.65 g/mol
LogP7.77
Rot. Bonds21

About 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid

7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid (PubChem CID 138280532) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid.

Molecular Properties

Compound Name7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid
PubChem CID138280532
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23-26(29)30-24(20-4-2)21-17-16-18-22-25(27)28/h6-7,9-10,24H,3-5,8,11-23H2,1-2H3,(H,27,28)/b7-6-,10-9-
InChIKeyVKLBULCHUXCUJR-HZJYTTRNSA-N
XLogP7.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.77
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 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid with MolForge

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Related Compounds

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134777971
21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134733925
12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
CID 134731296
7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
CID 138237724
11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134747775
15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
CID 134725448
11-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetradecanoic acid
CID 134720568
13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid
CID 134777500
13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
CID 134720787
7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid
CID 138312809
7-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydecanoic acid
CID 138204470
11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid
CID 134785605

Frequently Asked Questions

What is the IUPAC name of 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid?
The IUPAC name of 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid (CID 138280532) is 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid.
What is the SMILES notation for 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid?
The canonical SMILES for 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid?
The InChIKey is VKLBULCHUXCUJR-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23-26(29)30-24(20-4-2)21-17-16-18-22-25(27)28/h6-7,9-10,24H,3-5,8,11-23H2,1-2H3,(H,27,28)/b7-6-,10-9-.
What are the key properties of 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid?
7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid has a molecular weight of 422.65 g/mol, XLogP of 7.77, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid is sourced from PubChem (CID 138280532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).