5-[(Z)-octadec-9-enoyl]oxyhexanoic acid

C24H44O4 — CID 138269442

IUPAC5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)28-22(2)19-18-20-23(25)26/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-
InChIKeyUCEZGDRWIDYSLP-KHPPLWFESA-N
MW396.61 g/mol
LogP7.21
Rot. Bonds20

About 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid

5-[(Z)-octadec-9-enoyl]oxyhexanoic acid (PubChem CID 138269442) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid.

Molecular Properties

Compound Name5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
PubChem CID138269442
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)28-22(2)19-18-20-23(25)26/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-
InChIKeyUCEZGDRWIDYSLP-KHPPLWFESA-N
XLogP7.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.21
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)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid?
The IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid (CID 138269442) is 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid.
What is the SMILES notation for 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid?
The canonical SMILES for 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid?
The InChIKey is UCEZGDRWIDYSLP-KHPPLWFESA-N. The full InChI is InChI=1S/C24H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)28-22(2)19-18-20-23(25)26/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-.
What are the key properties of 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid?
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid has a molecular weight of 396.61 g/mol, XLogP of 7.21, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-octadec-9-enoyl]oxyhexanoic acid is sourced from PubChem (CID 138269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).