N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide

C37H73NO3 — CID 70680362

IUPACN-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C37H73NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-19-17-18-21-24-27-30-34(2)3/h28,31,34-36,39-40H,4-27,29-30,32-33H2,1-3H3,(H,38,41)/b31-28+/t35-,36+/m0/s1
InChIKeyYZGXLGWMBKIXSM-RMDSOLTBSA-N
MW580.00 g/mol
LogP10.59
Rot. Bonds32

About N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide

N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide (PubChem CID 70680362) has the molecular formula C37H73NO3 and a molecular weight of 580.00 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide
PubChem CID70680362
Molecular FormulaC37H73NO3
Molecular Weight580.00 g/mol
Exact Mass579.56
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C37H73NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-19-17-18-21-24-27-30-34(2)3/h28,31,34-36,39-40H,4-27,29-30,32-33H2,1-3H3,(H,38,41)/b31-28+/t35-,36+/m0/s1
InChIKeyYZGXLGWMBKIXSM-RMDSOLTBSA-N
XLogP10.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 510.59
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)-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-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide (CID 70680362) is N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide?
The InChIKey is YZGXLGWMBKIXSM-RMDSOLTBSA-N. The full InChI is InChI=1S/C37H73NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-19-17-18-21-24-27-30-34(2)3/h28,31,34-36,39-40H,4-27,29-30,32-33H2,1-3H3,(H,38,41)/b31-28+/t35-,36+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide?
N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide has a molecular weight of 580.00 g/mol, XLogP of 10.59, 32 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-15-methylhexadec-4-en-2-yl]icosanamide is sourced from PubChem (CID 70680362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).