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

C36H68O3 — CID 141153768

IUPAC(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O3/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/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39)/b19-17-
InChIKeyGRMSBINZLJJWAD-ZPHPHTNESA-N
MW548.94 g/mol
LogP12.17
Rot. Bonds32

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

(Z)-2-hexadecyl-3-oxoicos-11-enoic acid (PubChem CID 141153768) has the molecular formula C36H68O3 and a molecular weight of 548.94 g/mol. Its IUPAC name is (Z)-2-hexadecyl-3-oxoicos-11-enoic acid.

Molecular Properties

Compound Name(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
PubChem CID141153768
Molecular FormulaC36H68O3
Molecular Weight548.94 g/mol
Exact Mass548.52
IUPAC Name(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O3/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/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39)/b19-17-
InChIKeyGRMSBINZLJJWAD-ZPHPHTNESA-N
XLogP12.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
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
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
13-pentadecylheptacosane-12,14-dione
CID 141100144

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid?
The IUPAC name of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid (CID 141153768) is (Z)-2-hexadecyl-3-oxoicos-11-enoic acid.
What is the SMILES notation for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid?
The canonical SMILES for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid?
The InChIKey is GRMSBINZLJJWAD-ZPHPHTNESA-N. The full InChI is InChI=1S/C36H68O3/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/h17,19,34H,3-16,18,20-33H2,1-2H3,(H,38,39)/b19-17-.
What are the key properties of (Z)-2-hexadecyl-3-oxoicos-11-enoic acid?
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid has a molecular weight of 548.94 g/mol, XLogP of 12.17, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hexadecyl-3-oxoicos-11-enoic acid is sourced from PubChem (CID 141153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).