N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide

C40H79NO3 — CID 10627700

IUPACN-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
InChIKeyUVOIUTYXLKCPEC-GLQCRSEXSA-N
MW622.08 g/mol
LogP11.90
Rot. Bonds36

About N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide

N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide (PubChem CID 10627700) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
PubChem CID10627700
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
InChIKeyUVOIUTYXLKCPEC-GLQCRSEXSA-N
XLogP11.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.90
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-dihydroxyhexadec-4-en-2-yl]tetracosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide (CID 10627700) is N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide is CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide?
The InChIKey is UVOIUTYXLKCPEC-GLQCRSEXSA-N. The full InChI is InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide?
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide has a molecular weight of 622.08 g/mol, XLogP of 11.90, 36 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-dihydroxyhexadec-4-en-2-yl]tetracosanamide is sourced from PubChem (CID 10627700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).