N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide

C25H51NO2 — CID 164620710

IUPACN-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C25H51NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h23-24,27H,4-22H2,1-3H3,(H,26,28)/t23-,24+/m0/s1
InChIKeyLQEKXKVEOUCASI-BJKOFHAPSA-N
MW397.69 g/mol
LogP7.30
Rot. Bonds21

About N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide

N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide (PubChem CID 164620710) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide
PubChem CID164620710
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC NameN-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C25H51NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h23-24,27H,4-22H2,1-3H3,(H,26,28)/t23-,24+/m0/s1
InChIKeyLQEKXKVEOUCASI-BJKOFHAPSA-N
XLogP7.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-hydroxyheptadecan-2-yl]octanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide (CID 164620710) is N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide is CCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)CCCCCCC.
What is the InChIKey of N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide?
The InChIKey is LQEKXKVEOUCASI-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H51NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h23-24,27H,4-22H2,1-3H3,(H,26,28)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide?
N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide has a molecular weight of 397.69 g/mol, XLogP of 7.30, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxyheptadecan-2-yl]octanamide is sourced from PubChem (CID 164620710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).