N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide

C63H125NO3 — CID 138300954

IUPACN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H125NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h56,58,61-62,65-66H,3-55,57,59-60H2,1-2H3,(H,64,67)/b58-56+
InChIKeyXVXXOMLKOGFNFM-LCSYDZLFSA-N
MW944.70 g/mol
LogP20.88
Rot. Bonds59

About N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide

N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide (PubChem CID 138300954) has the molecular formula C63H125NO3 and a molecular weight of 944.70 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide
PubChem CID138300954
Molecular FormulaC63H125NO3
Molecular Weight944.70 g/mol
Exact Mass943.97
IUPAC NameN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H125NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h56,58,61-62,65-66H,3-55,57,59-60H2,1-2H3,(H,64,67)/b58-56+
InChIKeyXVXXOMLKOGFNFM-LCSYDZLFSA-N
XLogP20.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds59
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.70
LogP ≤ 520.88
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)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide (CID 138300954) is N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide is CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide?
The InChIKey is XVXXOMLKOGFNFM-LCSYDZLFSA-N. The full InChI is InChI=1S/C63H125NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h56,58,61-62,65-66H,3-55,57,59-60H2,1-2H3,(H,64,67)/b58-56+.
What are the key properties of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide?
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide has a molecular weight of 944.70 g/mol, XLogP of 20.88, 59 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide is sourced from PubChem (CID 138300954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).