N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide

C45H89NO3 — CID 54427121

IUPACN-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
SMILESCCCCCCCCCCCCCCCCCCC(CO)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-26-30-34-38-43(42-47)46-45(49)41-37-33-29-25-24-28-32-36-40-44(48)39-35-31-27-23-20-14-12-10-8-6-4-2/h43,47H,3-42H2,1-2H3,(H,46,49)
InChIKeyWEWLRLODGUVISN-UHFFFAOYSA-N
MW692.21 g/mol
LogP14.29
Rot. Bonds42

About N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide

N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide (PubChem CID 54427121) has the molecular formula C45H89NO3 and a molecular weight of 692.21 g/mol. Its IUPAC name is N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide.

Molecular Properties

Compound NameN-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
PubChem CID54427121
Molecular FormulaC45H89NO3
Molecular Weight692.21 g/mol
Exact Mass691.68
IUPAC NameN-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
SMILESCCCCCCCCCCCCCCCCCCC(CO)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-26-30-34-38-43(42-47)46-45(49)41-37-33-29-25-24-28-32-36-40-44(48)39-35-31-27-23-20-14-12-10-8-6-4-2/h43,47H,3-42H2,1-2H3,(H,46,49)
InChIKeyWEWLRLODGUVISN-UHFFFAOYSA-N
XLogP14.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.21
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-(1,4-dihydroxytetradecan-2-yl)tetradecanamide
CID 22971680
N-[(2R)-1,4-dihydroxytetradecan-2-yl]tetradecanamide
CID 59040546
N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
N-pentan-3-yldocosanamide
CID 123339332
(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-methyltetradecanamide
CID 88590856

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide?
The IUPAC name of N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide (CID 54427121) is N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide.
What is the SMILES notation for N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide?
The canonical SMILES for N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide is CCCCCCCCCCCCCCCCCCC(CO)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide?
The InChIKey is WEWLRLODGUVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-26-30-34-38-43(42-47)46-45(49)41-37-33-29-25-24-28-32-36-40-44(48)39-35-31-27-23-20-14-12-10-8-6-4-2/h43,47H,3-42H2,1-2H3,(H,46,49).
What are the key properties of N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide?
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide has a molecular weight of 692.21 g/mol, XLogP of 14.29, 42 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide is sourced from PubChem (CID 54427121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).