11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid

C35H62O4 — CID 134740070

IUPAC11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C35H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-18-20-23-27-31-34(36)37/h5,7,10-11,13-14,33H,3-4,6,8-9,12,15-32H2,1-2H3,(H,36,37)/b7-5-,11-10-,14-13-
InChIKeyIZLWFXZKOUNNTJ-LNCSVHMCSA-N
MW546.88 g/mol
LogP11.05
Rot. Bonds29

About 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid

11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid (PubChem CID 134740070) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
PubChem CID134740070
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C35H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-18-20-23-27-31-34(36)37/h5,7,10-11,13-14,33H,3-4,6,8-9,12,15-32H2,1-2H3,(H,36,37)/b7-5-,11-10-,14-13-
InChIKeyIZLWFXZKOUNNTJ-LNCSVHMCSA-N
XLogP11.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 511.05
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 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid with MolForge

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Related Compounds

7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
CID 138222976
12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
CID 134733423
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
CID 138268423
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
CID 138139564
9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
CID 134746949
7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
CID 138243685
(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
CID 138149436
9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydocosanoic acid
CID 138206250

Frequently Asked Questions

What is the IUPAC name of 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid?
The IUPAC name of 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid (CID 134740070) is 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid.
What is the SMILES notation for 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid?
The canonical SMILES for 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid?
The InChIKey is IZLWFXZKOUNNTJ-LNCSVHMCSA-N. The full InChI is InChI=1S/C35H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-18-20-23-27-31-34(36)37/h5,7,10-11,13-14,33H,3-4,6,8-9,12,15-32H2,1-2H3,(H,36,37)/b7-5-,11-10-,14-13-.
What are the key properties of 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid?
11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid has a molecular weight of 546.88 g/mol, XLogP of 11.05, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134740070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).