(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid

C54H104O5 — CID 174849935

IUPAC(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O3.C18H36O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39);2-17H2,1H3,(H,19,20)/b19-17-;
InChIKeyOMBUZHDEHXFQQO-HGMLFDQWSA-N
MW833.42 g/mol
LogP18.50
Rot. Bonds48

About (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid

(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid (PubChem CID 174849935) has the molecular formula C54H104O5 and a molecular weight of 833.42 g/mol. Its IUPAC name is (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid.

Molecular Properties

Compound Name(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
PubChem CID174849935
Molecular FormulaC54H104O5
Molecular Weight833.42 g/mol
Exact Mass832.79
IUPAC Name(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O3.C18H36O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39);2-17H2,1H3,(H,19,20)/b19-17-;
InChIKeyOMBUZHDEHXFQQO-HGMLFDQWSA-N
XLogP18.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.42
LogP ≤ 518.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid?
The IUPAC name of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid (CID 174849935) is (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid.
What is the SMILES notation for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid?
The canonical SMILES for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid?
The InChIKey is OMBUZHDEHXFQQO-HGMLFDQWSA-N. The full InChI is InChI=1S/C36H68O3.C18H36O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39);2-17H2,1H3,(H,19,20)/b19-17-;.
What are the key properties of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid?
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid has a molecular weight of 833.42 g/mol, XLogP of 18.50, 48 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid is sourced from PubChem (CID 174849935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).