2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide

C41H81NO4 — CID 72643214

IUPAC2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide
SMILESCCCCCCCCCCCCCC=CC(O)N(CO)C(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-39(44)41(46)42(38-43)40(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h35,37,39-40,43-45H,3-34,36,38H2,1-2H3
InChIKeyHDQVBBPYPAHWSW-UHFFFAOYSA-N
MW652.10 g/mol
LogP11.91
Rot. Bonds37

About 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide

2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide (PubChem CID 72643214) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide.

Molecular Properties

Compound Name2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide
PubChem CID72643214
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC Name2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide
SMILESCCCCCCCCCCCCCC=CC(O)N(CO)C(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-39(44)41(46)42(38-43)40(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h35,37,39-40,43-45H,3-34,36,38H2,1-2H3
InChIKeyHDQVBBPYPAHWSW-UHFFFAOYSA-N
XLogP11.91
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hydroxy-N,N-dimethyloctadec-9-enamide
CID 174992167
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
2-hydroxydocosa-9,13-dienoic acid
CID 139771533
N-ethyl-2-hydroxyoctadec-9-enamide
CID 54116663
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
(E)-2-hexadecylicos-3-enamide
CID 87517477
henicos-7-en-6-ol
CID 91409967
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide
CID 138244291

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide?
The IUPAC name of 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide (CID 72643214) is 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide.
What is the SMILES notation for 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide?
The canonical SMILES for 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide is CCCCCCCCCCCCCC=CC(O)N(CO)C(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide?
The InChIKey is HDQVBBPYPAHWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-39(44)41(46)42(38-43)40(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h35,37,39-40,43-45H,3-34,36,38H2,1-2H3.
What are the key properties of 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide?
2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide has a molecular weight of 652.10 g/mol, XLogP of 11.91, 37 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(1-hydroxyhexadec-2-enyl)-N-(hydroxymethyl)tetracosanamide is sourced from PubChem (CID 72643214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).