6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate

C29H55NO4 — CID 87066167

IUPAC6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)[N+](C)(C)C(C)(CCCC(=O)O)C(=O)[O-]
InChIInChI=1S/C29H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2)30(4,5)29(3,28(33)34)25-22-24-27(31)32/h13-14,26H,6-12,15-25H2,1-5H3,(H-,31,32,33,34)/b14-13-
InChIKeyALFCPCJXKNCMHO-YPKPFQOOSA-N
MW481.76 g/mol
LogP6.64
Rot. Bonds23

About 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate

6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate (PubChem CID 87066167) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate.

Molecular Properties

Compound Name6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate
PubChem CID87066167
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Name6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)[N+](C)(C)C(C)(CCCC(=O)O)C(=O)[O-]
InChIInChI=1S/C29H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2)30(4,5)29(3,28(33)34)25-22-24-27(31)32/h13-14,26H,6-12,15-25H2,1-5H3,(H-,31,32,33,34)/b14-13-
InChIKeyALFCPCJXKNCMHO-YPKPFQOOSA-N
XLogP6.64
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 56.64
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dicarboxypentan-2-yl-dimethyl-[(Z)-nonadec-10-enyl]azanium
CID 87795145
dipotassium;(Z)-octadec-9-enoic acid;oxalate
CID 173439373
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
9-methylnonadec-10-enoic acid
CID 57288184
10-methyloctadec-6-enoic acid
CID 72542931
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-octadec-8-enoic acid
CID 5282758

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate?
The IUPAC name of 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate (CID 87066167) is 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate.
What is the SMILES notation for 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate?
The canonical SMILES for 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate is CCCCCCCC/C=C\CCCCCCCCC(C)[N+](C)(C)C(C)(CCCC(=O)O)C(=O)[O-].
What is the InChIKey of 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate?
The InChIKey is ALFCPCJXKNCMHO-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2)30(4,5)29(3,28(33)34)25-22-24-27(31)32/h13-14,26H,6-12,15-25H2,1-5H3,(H-,31,32,33,34)/b14-13-.
What are the key properties of 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate?
6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate has a molecular weight of 481.76 g/mol, XLogP of 6.64, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[[(Z)-icos-11-en-2-yl]-dimethylazaniumyl]-2-methyl-6-oxohexanoate is sourced from PubChem (CID 87066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).