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

C39H77NO3 — CID 118797945

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C39H77NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t36?,37-,38+/m0/s1
InChIKeyWHOQLMXMWKNQQT-RLKRFJBVSA-N
MW608.05 g/mol
LogP11.37
Rot. Bonds34

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

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide (PubChem CID 118797945) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide
PubChem CID118797945
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C39H77NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t36?,37-,38+/m0/s1
InChIKeyWHOQLMXMWKNQQT-RLKRFJBVSA-N
XLogP11.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 511.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide (CID 118797945) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=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]docosanamide?
The InChIKey is WHOQLMXMWKNQQT-RLKRFJBVSA-N. The full InChI is InChI=1S/C39H77NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t36?,37-,38+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide has a molecular weight of 608.05 g/mol, XLogP of 11.37, 34 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]docosanamide is sourced from PubChem (CID 118797945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).