2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide

C38H77NO3 — CID 143093241

IUPAC2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCC(O)C(=O)NC(CC)C(O)CCCCCCCCCC(C)CCCCCCC
InChIInChI=1S/C38H77NO3/c1-5-8-10-12-13-14-15-16-17-20-25-29-33-37(41)38(42)39-35(7-3)36(40)32-28-24-21-18-19-23-27-31-34(4)30-26-22-11-9-6-2/h34-37,40-41H,5-33H2,1-4H3,(H,39,42)
InChIKeyRGLCJMMCSYKIQN-UHFFFAOYSA-N
MW596.04 g/mol
LogP11.20
Rot. Bonds33

About 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide

2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide (PubChem CID 143093241) has the molecular formula C38H77NO3 and a molecular weight of 596.04 g/mol. Its IUPAC name is 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide.

Molecular Properties

Compound Name2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide
PubChem CID143093241
Molecular FormulaC38H77NO3
Molecular Weight596.04 g/mol
Exact Mass595.59
IUPAC Name2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCC(O)C(=O)NC(CC)C(O)CCCCCCCCCC(C)CCCCCCC
InChIInChI=1S/C38H77NO3/c1-5-8-10-12-13-14-15-16-17-20-25-29-33-37(41)38(42)39-35(7-3)36(40)32-28-24-21-18-19-23-27-31-34(4)30-26-22-11-9-6-2/h34-37,40-41H,5-33H2,1-4H3,(H,39,42)
InChIKeyRGLCJMMCSYKIQN-UHFFFAOYSA-N
XLogP11.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(4-hydroxynonadecan-3-yl)tetradecanamide
CID 58241414
2-hydroxy-N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712407
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide
CID 138226056

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide?
The IUPAC name of 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide (CID 143093241) is 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide.
What is the SMILES notation for 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide?
The canonical SMILES for 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide is CCCCCCCCCCCCCCC(O)C(=O)NC(CC)C(O)CCCCCCCCCC(C)CCCCCCC.
What is the InChIKey of 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide?
The InChIKey is RGLCJMMCSYKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO3/c1-5-8-10-12-13-14-15-16-17-20-25-29-33-37(41)38(42)39-35(7-3)36(40)32-28-24-21-18-19-23-27-31-34(4)30-26-22-11-9-6-2/h34-37,40-41H,5-33H2,1-4H3,(H,39,42).
What are the key properties of 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide?
2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide has a molecular weight of 596.04 g/mol, XLogP of 11.20, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(4-hydroxy-14-methylhenicosan-3-yl)hexadecanamide is sourced from PubChem (CID 143093241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).