N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide

C31H63NO3 — CID 52931113

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30+/m0/s1
InChIKeyBORMXTJNNOUFST-XZWHSSHBSA-N
MW497.85 g/mol
LogP8.62
Rot. Bonds28

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide (PubChem CID 52931113) has the molecular formula C31H63NO3 and a molecular weight of 497.85 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide
PubChem CID52931113
Molecular FormulaC31H63NO3
Molecular Weight497.85 g/mol
Exact Mass497.48
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30+/m0/s1
InChIKeyBORMXTJNNOUFST-XZWHSSHBSA-N
XLogP8.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 58.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide (CID 52931113) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide?
The InChIKey is BORMXTJNNOUFST-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide has a molecular weight of 497.85 g/mol, XLogP of 8.62, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tridecanamide is sourced from PubChem (CID 52931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).