3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol

C23H47NO2 — CID 131714242

IUPAC3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol
SMILESCNCCCCCCCC/C=C\CCCCCCCC(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h2-3,23-26H,4-22H2,1H3/b3-2-
InChIKeyNMNSPVDLKFFZPJ-IHWYPQMZSA-N
MW369.63 g/mol
LogP5.60
Rot. Bonds21

About 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol

3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol (PubChem CID 131714242) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol
PubChem CID131714242
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol
SMILESCNCCCCCCCC/C=C\CCCCCCCC(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h2-3,23-26H,4-22H2,1H3/b3-2-
InChIKeyNMNSPVDLKFFZPJ-IHWYPQMZSA-N
XLogP5.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(17-Aminoheptadec-8-enyl)pentane-1,5-diol
CID 53431059
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-[[2-(2-Hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
CID 54353200
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
3-Amino-4-hexadec-7-enylhexane-1,6-diol
CID 57070237
3-Ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
CID 57269663
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
CID 70886588
3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol
CID 86739701
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol?
The IUPAC name of 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol (CID 131714242) is 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol?
The canonical SMILES for 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol is CNCCCCCCCC/C=C\CCCCCCCC(CCO)CCO.
What is the InChIKey of 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol?
The InChIKey is NMNSPVDLKFFZPJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C23H47NO2/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h2-3,23-26H,4-22H2,1H3/b3-2-.
What are the key properties of 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol?
3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol has a molecular weight of 369.63 g/mol, XLogP of 5.60, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol is sourced from PubChem (CID 131714242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).