(E)-11-methylsulfonylhexadec-9-enoic acid

C17H32O4S — CID 87590137

IUPAC(E)-11-methylsulfonylhexadec-9-enoic acid
SMILESCCCCCC(/C=C/CCCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H32O4S/c1-3-4-10-13-16(22(2,20)21)14-11-8-6-5-7-9-12-15-17(18)19/h11,14,16H,3-10,12-13,15H2,1-2H3,(H,18,19)/b14-11+
InChIKeyWZYVGKLNFWCHOX-SDNWHVSQSA-N
MW332.51 g/mol
LogP4.35
Rot. Bonds14

About (E)-11-methylsulfonylhexadec-9-enoic acid

(E)-11-methylsulfonylhexadec-9-enoic acid (PubChem CID 87590137) has the molecular formula C17H32O4S and a molecular weight of 332.51 g/mol. Its IUPAC name is (E)-11-methylsulfonylhexadec-9-enoic acid.

Molecular Properties

Compound Name(E)-11-methylsulfonylhexadec-9-enoic acid
PubChem CID87590137
Molecular FormulaC17H32O4S
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(E)-11-methylsulfonylhexadec-9-enoic acid
SMILESCCCCCC(/C=C/CCCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H32O4S/c1-3-4-10-13-16(22(2,20)21)14-11-8-6-5-7-9-12-15-17(18)19/h11,14,16H,3-10,12-13,15H2,1-2H3,(H,18,19)/b14-11+
InChIKeyWZYVGKLNFWCHOX-SDNWHVSQSA-N
XLogP4.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.35
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

(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
9-methylnonadec-10-enoic acid
CID 57288184
(E)-8-chlorooctadec-9-enoic acid
CID 87265265
(E)-15-chlorodocos-13-enoic acid
CID 141253308
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-octadec-8-enoic acid
CID 5282758

Frequently Asked Questions

What is the IUPAC name of (E)-11-methylsulfonylhexadec-9-enoic acid?
The IUPAC name of (E)-11-methylsulfonylhexadec-9-enoic acid (CID 87590137) is (E)-11-methylsulfonylhexadec-9-enoic acid.
What is the SMILES notation for (E)-11-methylsulfonylhexadec-9-enoic acid?
The canonical SMILES for (E)-11-methylsulfonylhexadec-9-enoic acid is CCCCCC(/C=C/CCCCCCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of (E)-11-methylsulfonylhexadec-9-enoic acid?
The InChIKey is WZYVGKLNFWCHOX-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H32O4S/c1-3-4-10-13-16(22(2,20)21)14-11-8-6-5-7-9-12-15-17(18)19/h11,14,16H,3-10,12-13,15H2,1-2H3,(H,18,19)/b14-11+.
What are the key properties of (E)-11-methylsulfonylhexadec-9-enoic acid?
(E)-11-methylsulfonylhexadec-9-enoic acid has a molecular weight of 332.51 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-methylsulfonylhexadec-9-enoic acid is sourced from PubChem (CID 87590137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).