N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide

C35H71NO3 — CID 172562923

IUPACN-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C[C@@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C35H71NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-35(39)36-33(31-37)34(38)30-32(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h32-34,37-38H,4-31H2,1-3H3,(H,36,39)/t32-,33?,34?/m0/s1
InChIKeyKWAQWULVTNTZGM-BGVJURHFSA-N
MW553.96 g/mol
LogP10.03
Rot. Bonds31

About N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide

N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide (PubChem CID 172562923) has the molecular formula C35H71NO3 and a molecular weight of 553.96 g/mol. Its IUPAC name is N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide
PubChem CID172562923
Molecular FormulaC35H71NO3
Molecular Weight553.96 g/mol
Exact Mass553.54
IUPAC NameN-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C[C@@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C35H71NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-35(39)36-33(31-37)34(38)30-32(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h32-34,37-38H,4-31H2,1-3H3,(H,36,39)/t32-,33?,34?/m0/s1
InChIKeyKWAQWULVTNTZGM-BGVJURHFSA-N
XLogP10.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 510.03
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

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide?
The IUPAC name of N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide (CID 172562923) is N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C[C@@H](C)CCCCCCCCCCCCC.
What is the InChIKey of N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide?
The InChIKey is KWAQWULVTNTZGM-BGVJURHFSA-N. The full InChI is InChI=1S/C35H71NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-35(39)36-33(31-37)34(38)30-32(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h32-34,37-38H,4-31H2,1-3H3,(H,36,39)/t32-,33?,34?/m0/s1.
What are the key properties of N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide?
N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide has a molecular weight of 553.96 g/mol, XLogP of 10.03, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide is sourced from PubChem (CID 172562923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).