3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid

C30H52O4 — CID 171117354

IUPAC3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C30H52O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-30(33)34-28(27-29(31)32)25-23-21-8-6-4-2/h10-11,13-14,16-17,28H,3-9,12,15,18-27H2,1-2H3,(H,31,32)/b11-10-,14-13-,17-16-
InChIKeyYVHNDHJBCKCVJO-NWFXIAEYSA-N
MW476.74 g/mol
LogP9.10
Rot. Bonds24

About 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid

3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid (PubChem CID 171117354) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid.

Molecular Properties

Compound Name3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
PubChem CID171117354
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C30H52O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-30(33)34-28(27-29(31)32)25-23-21-8-6-4-2/h10-11,13-14,16-17,28H,3-9,12,15,18-27H2,1-2H3,(H,31,32)/b11-10-,14-13-,17-16-
InChIKeyYVHNDHJBCKCVJO-NWFXIAEYSA-N
XLogP9.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 59.10
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-[(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-[(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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
CID 134762709
3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
CID 134730202
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid
CID 171117514
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037

Frequently Asked Questions

What is the IUPAC name of 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid?
The IUPAC name of 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid (CID 171117354) is 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid.
What is the SMILES notation for 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid?
The canonical SMILES for 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid?
The InChIKey is YVHNDHJBCKCVJO-NWFXIAEYSA-N. The full InChI is InChI=1S/C30H52O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-30(33)34-28(27-29(31)32)25-23-21-8-6-4-2/h10-11,13-14,16-17,28H,3-9,12,15,18-27H2,1-2H3,(H,31,32)/b11-10-,14-13-,17-16-.
What are the key properties of 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid?
3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid has a molecular weight of 476.74 g/mol, XLogP of 9.10, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid is sourced from PubChem (CID 171117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).