5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid

C31H56O4 — CID 138175286

IUPAC5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(34)35-29(4-2)26-25-27-30(32)33/h10-11,13-14,29H,3-9,12,15-28H2,1-2H3,(H,32,33)/b11-10-,14-13-
InChIKeyICQKNRUNXNPRQK-XVTLYKPTSA-N
MW492.79 g/mol
LogP9.72
Rot. Bonds26

About 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid

5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid (PubChem CID 138175286) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid.

Molecular Properties

Compound Name5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
PubChem CID138175286
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(34)35-29(4-2)26-25-27-30(32)33/h10-11,13-14,29H,3-9,12,15-28H2,1-2H3,(H,32,33)/b11-10-,14-13-
InChIKeyICQKNRUNXNPRQK-XVTLYKPTSA-N
XLogP9.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.72
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 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid with MolForge

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Related Compounds

14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
5-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554
5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
CID 134721449
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134752196
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134721065
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
CID 134745298
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
CID 134781541

Frequently Asked Questions

What is the IUPAC name of 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid?
The IUPAC name of 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid (CID 138175286) is 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid.
What is the SMILES notation for 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid?
The canonical SMILES for 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O.
What is the InChIKey of 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid?
The InChIKey is ICQKNRUNXNPRQK-XVTLYKPTSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(34)35-29(4-2)26-25-27-30(32)33/h10-11,13-14,29H,3-9,12,15-28H2,1-2H3,(H,32,33)/b11-10-,14-13-.
What are the key properties of 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid?
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid has a molecular weight of 492.79 g/mol, XLogP of 9.72, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid is sourced from PubChem (CID 138175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).