(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol

C23H47NO — CID 140565323

IUPAC(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](CO)C(C)C
InChIInChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(21-25)22(2)3/h11-12,22-25H,4-10,13-21H2,1-3H3/b12-11-/t23-/m1/s1
InChIKeyJROHRKNSEMYCEU-GBJNBNQZSA-N
MW353.64 g/mol
LogP6.63
Rot. Bonds19

About (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol

(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol (PubChem CID 140565323) has the molecular formula C23H47NO and a molecular weight of 353.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol
PubChem CID140565323
Molecular FormulaC23H47NO
Molecular Weight353.64 g/mol
Exact Mass353.37
IUPAC Name(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](CO)C(C)C
InChIInChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(21-25)22(2)3/h11-12,22-25H,4-10,13-21H2,1-3H3/b12-11-/t23-/m1/s1
InChIKeyJROHRKNSEMYCEU-GBJNBNQZSA-N
XLogP6.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.63
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)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol (CID 140565323) is (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol is CCCCCCCC/C=C\CCCCCCCCN[C@H](CO)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol?
The InChIKey is JROHRKNSEMYCEU-GBJNBNQZSA-N. The full InChI is InChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(21-25)22(2)3/h11-12,22-25H,4-10,13-21H2,1-3H3/b12-11-/t23-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol?
(2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol has a molecular weight of 353.64 g/mol, XLogP of 6.63, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]butan-1-ol is sourced from PubChem (CID 140565323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).