3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid

C25H44O4 — CID 171117390

IUPAC3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)29-23(20-4-2)22-24(26)27/h8-9,11-12,23H,3-7,10,13-22H2,1-2H3,(H,26,27)/b9-8-,12-11-
InChIKeyVRIUIRMXPJNHJF-MURFETPASA-N
MW408.62 g/mol
LogP7.38
Rot. Bonds20

About 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid

3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid (PubChem CID 171117390) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid.

Molecular Properties

Compound Name3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
PubChem CID171117390
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)29-23(20-4-2)22-24(26)27/h8-9,11-12,23H,3-7,10,13-22H2,1-2H3,(H,26,27)/b9-8-,12-11-
InChIKeyVRIUIRMXPJNHJF-MURFETPASA-N
XLogP7.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.38
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

3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
CID 171117403
3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
CID 171117354
3-[(13Z,16Z)-docosa-13,16-dienoyl]oxyundecanoic acid
CID 171117612
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxytridecanoic acid
CID 171117563
3-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
CID 134763311
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexanoic acid
CID 171117401
3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid
CID 134750931
3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
CID 134722450
3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134735992
3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid
CID 134724173
3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
CID 134730202
3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
CID 134762709

Frequently Asked Questions

What is the IUPAC name of 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid?
The IUPAC name of 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid (CID 171117390) is 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid.
What is the SMILES notation for 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid?
The canonical SMILES for 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC)CC(=O)O.
What is the InChIKey of 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid?
The InChIKey is VRIUIRMXPJNHJF-MURFETPASA-N. The full InChI is InChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(28)29-23(20-4-2)22-24(26)27/h8-9,11-12,23H,3-7,10,13-22H2,1-2H3,(H,26,27)/b9-8-,12-11-.
What are the key properties of 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid?
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid has a molecular weight of 408.62 g/mol, XLogP of 7.38, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid is sourced from PubChem (CID 171117390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).