(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide

C23H45NO2 — CID 123542370

IUPAC(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26)22(25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyYFTFIQXLMPHIJC-QFIPXVFZSA-N
MW367.62 g/mol
LogP6.16
Rot. Bonds18

About (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide

(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide (PubChem CID 123542370) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide
PubChem CID123542370
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26)22(25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyYFTFIQXLMPHIJC-QFIPXVFZSA-N
XLogP6.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide (CID 123542370) is (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide is CCCCCCCCC=CCCCCCCCCNC(=O)[C@@H](O)C(C)C.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide?
The InChIKey is YFTFIQXLMPHIJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26)22(25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)/t22-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide?
(2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide has a molecular weight of 367.62 g/mol, XLogP of 6.16, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-octadec-9-enylbutanamide is sourced from PubChem (CID 123542370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).