N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide

C40H81NO4 — CID 138171691

IUPACN-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45)
InChIKeyHRPNBRILYIHMQG-UHFFFAOYSA-N
MW640.09 g/mol
LogP11.10
Rot. Bonds37

About N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide

N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide (PubChem CID 138171691) has the molecular formula C40H81NO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide
PubChem CID138171691
Molecular FormulaC40H81NO4
Molecular Weight640.09 g/mol
Exact Mass639.62
IUPAC NameN-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45)
InChIKeyHRPNBRILYIHMQG-UHFFFAOYSA-N
XLogP11.10
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 511.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-3-hydroxydecanamide
CID 22974276
N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytetratriacontanamide
CID 138172500
N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxytriacontanamide
CID 138131221
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxytetradecanamide
CID 138273723
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
CID 138303434
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
CID 138217183
N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
CID 138141130
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
CID 138125815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide?
The IUPAC name of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide (CID 138171691) is N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide.
What is the SMILES notation for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide?
The canonical SMILES for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide is CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide?
The InChIKey is HRPNBRILYIHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45).
What are the key properties of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide?
N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide has a molecular weight of 640.09 g/mol, XLogP of 11.10, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide is sourced from PubChem (CID 138171691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).