(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol

C23H47NO2 — CID 143858810

IUPAC(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)N[C@H](CO)C(C)C
InChIInChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-26H,4-10,13-20H2,1-3H3/b12-11-/t22-,23?/m1/s1
InChIKeyUJURZSHBQQFQIQ-CGXZBPAPSA-N
MW369.63 g/mol
LogP5.95
Rot. Bonds19

About (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol

(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol (PubChem CID 143858810) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
PubChem CID143858810
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)N[C@H](CO)C(C)C
InChIInChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-26H,4-10,13-20H2,1-3H3/b12-11-/t22-,23?/m1/s1
InChIKeyUJURZSHBQQFQIQ-CGXZBPAPSA-N
XLogP5.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol with MolForge

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Related Compounds

(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol
CID 139552164
1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol
CID 90790464
2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol
CID 123666691
(2S)-3-methyl-2-(nonan-2-ylamino)butan-1-ol
CID 79253877
octadec-9-ene-1,2-diol
CID 139720566
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187
2-(octadec-9-enylamino)octadecane-1,3-diol
CID 54316909
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
(Z)-henicos-12-en-2-ol
CID 141141779
heptadec-9-en-2-ol
CID 54154410
icos-9-en-2-ol
CID 91416664
octacos-21-en-10-ol
CID 163011476

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol?
The IUPAC name of (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol (CID 143858810) is (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol.
What is the SMILES notation for (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol?
The canonical SMILES for (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCC(O)N[C@H](CO)C(C)C.
What is the InChIKey of (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol?
The InChIKey is UJURZSHBQQFQIQ-CGXZBPAPSA-N. The full InChI is InChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-26H,4-10,13-20H2,1-3H3/b12-11-/t22-,23?/m1/s1.
What are the key properties of (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol?
(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol has a molecular weight of 369.63 g/mol, XLogP of 5.95, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol is sourced from PubChem (CID 143858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).