7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid

C30H54O4 — CID 138152124

IUPAC7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(33)34-28(24-6-4-2)25-21-20-22-26-29(31)32/h10-11,13-14,28H,3-9,12,15-27H2,1-2H3,(H,31,32)/b11-10-,14-13-
InChIKeyFIIOAQTYSCHNNK-XVTLYKPTSA-N
MW478.76 g/mol
LogP9.33
Rot. Bonds25

About 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid

7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid (PubChem CID 138152124) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid.

Molecular Properties

Compound Name7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid
PubChem CID138152124
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(33)34-28(24-6-4-2)25-21-20-22-26-29(31)32/h10-11,13-14,28H,3-9,12,15-27H2,1-2H3,(H,31,32)/b11-10-,14-13-
InChIKeyFIIOAQTYSCHNNK-XVTLYKPTSA-N
XLogP9.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.33
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)-nonadeca-9,12-dienoyl]oxyundecanoic acid with MolForge

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Related Compounds

20-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134781584
12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134730897
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid
CID 134748982
11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid
CID 134752461
18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
CID 134785723
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
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-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464

Frequently Asked Questions

What is the IUPAC name of 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid?
The IUPAC name of 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid (CID 138152124) is 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid.
What is the SMILES notation for 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid?
The canonical SMILES for 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid?
The InChIKey is FIIOAQTYSCHNNK-XVTLYKPTSA-N. The full InChI is InChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(33)34-28(24-6-4-2)25-21-20-22-26-29(31)32/h10-11,13-14,28H,3-9,12,15-27H2,1-2H3,(H,31,32)/b11-10-,14-13-.
What are the key properties of 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid?
7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid has a molecular weight of 478.76 g/mol, XLogP of 9.33, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid is sourced from PubChem (CID 138152124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).