N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide

C43H85NO3 — CID 118797950

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40?,41-,42+/m0/s1
InChIKeyLOQLCDSOIWKPER-IFSQWNLZSA-N
MW664.16 g/mol
LogP12.93
Rot. Bonds38

About N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide (PubChem CID 118797950) has the molecular formula C43H85NO3 and a molecular weight of 664.16 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide
PubChem CID118797950
Molecular FormulaC43H85NO3
Molecular Weight664.16 g/mol
Exact Mass663.65
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40?,41-,42+/m0/s1
InChIKeyLOQLCDSOIWKPER-IFSQWNLZSA-N
XLogP12.93
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 512.93
H-Bond Donors ≤ 53
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

N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide
CID 70680362
N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide
CID 138169267
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide (CID 118797950) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide?
The InChIKey is LOQLCDSOIWKPER-IFSQWNLZSA-N. The full InChI is InChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40?,41-,42+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide has a molecular weight of 664.16 g/mol, XLogP of 12.93, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 118797950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).