N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide

C40H77NO4 — CID 139761880

IUPACN-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide
SMILESCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C=CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H77NO4/c1-2-3-4-5-6-7-8-9-16-19-22-25-28-31-34-39(44)38(37-43)41-40(45)35-32-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30-33-36-42/h31-32,34-35,38-39,42-44H,2-30,33,36-37H2,1H3,(H,41,45)
InChIKeyBFUNJJTVKPTEQF-UHFFFAOYSA-N
MW636.06 g/mol
LogP10.65
Rot. Bonds36

About N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide

N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide (PubChem CID 139761880) has the molecular formula C40H77NO4 and a molecular weight of 636.06 g/mol. Its IUPAC name is N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide.

Molecular Properties

Compound NameN-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide
PubChem CID139761880
Molecular FormulaC40H77NO4
Molecular Weight636.06 g/mol
Exact Mass635.59
IUPAC NameN-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide
SMILESCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C=CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H77NO4/c1-2-3-4-5-6-7-8-9-16-19-22-25-28-31-34-39(44)38(37-43)41-40(45)35-32-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30-33-36-42/h31-32,34-35,38-39,42-44H,2-30,33,36-37H2,1H3,(H,41,45)
InChIKeyBFUNJJTVKPTEQF-UHFFFAOYSA-N
XLogP10.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-33-hydroxytritriacontanamide
CID 171119508
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide
CID 138226791
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide?
The IUPAC name of N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide (CID 139761880) is N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide.
What is the SMILES notation for N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide?
The canonical SMILES for N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide is CCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C=CCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide?
The InChIKey is BFUNJJTVKPTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO4/c1-2-3-4-5-6-7-8-9-16-19-22-25-28-31-34-39(44)38(37-43)41-40(45)35-32-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30-33-36-42/h31-32,34-35,38-39,42-44H,2-30,33,36-37H2,1H3,(H,41,45).
What are the key properties of N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide?
N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide has a molecular weight of 636.06 g/mol, XLogP of 10.65, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide is sourced from PubChem (CID 139761880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).