5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid

C31H58O4 — CID 138170609

IUPAC5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C31H58O4/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/h13-14,29H,3-12,15-28H2,1-2H3,(H,32,33)/b14-13-
InChIKeyHOFROSJYKCZHGN-YPKPFQOOSA-N
MW494.80 g/mol
LogP9.94
Rot. Bonds27

About 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid

5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid (PubChem CID 138170609) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid.

Molecular Properties

Compound Name5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
PubChem CID138170609
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C31H58O4/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/h13-14,29H,3-12,15-28H2,1-2H3,(H,32,33)/b14-13-
InChIKeyHOFROSJYKCZHGN-YPKPFQOOSA-N
XLogP9.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.94
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

5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
CID 138129243
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
16-[(Z)-pentadec-10-enoyl]oxyoctadecanoic acid
CID 134775725
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
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
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-heptadec-9-enoyl]oxynonanoic acid
CID 138149266

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid?
The IUPAC name of 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid (CID 138170609) is 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid.
What is the SMILES notation for 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid?
The canonical SMILES for 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid?
The InChIKey is HOFROSJYKCZHGN-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H58O4/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/h13-14,29H,3-12,15-28H2,1-2H3,(H,32,33)/b14-13-.
What are the key properties of 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid?
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid is sourced from PubChem (CID 138170609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).