3-(octadec-9-enylamino)pentane-1,5-diol

C23H47NO2 — CID 3025005

IUPAC3-(octadec-9-enylamino)pentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCNC(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26/h9-10,23-26H,2-8,11-22H2,1H3
InChIKeyYYXAMHVHKMGWFC-UHFFFAOYSA-N
MW369.63 g/mol
LogP5.75
Rot. Bonds21

About 3-(octadec-9-enylamino)pentane-1,5-diol

3-(octadec-9-enylamino)pentane-1,5-diol (PubChem CID 3025005) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-(octadec-9-enylamino)pentane-1,5-diol.

Molecular Properties

Compound Name3-(octadec-9-enylamino)pentane-1,5-diol
PubChem CID3025005
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-(octadec-9-enylamino)pentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCNC(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26/h9-10,23-26H,2-8,11-22H2,1H3
InChIKeyYYXAMHVHKMGWFC-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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

(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
CID 162411586
1,5-Dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate
CID 3025004
1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139595070
3-[(2S,6R)-6-hexyl-1,2,3,6-tetrahydropyridin-2-yl]propan-1-ol
CID 10900303
(2S,4S)-2-[(E)-pent-3-enyl]piperidin-4-ol
CID 11446566
3-(Octadec-9-enylamino)propan-1-ol
CID 54144567
2-(Octadec-9-enylamino)octadecane-1,3-diol
CID 54316909
3-[1-[Bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol
CID 56610642
(2S,3R)-2-(octadeca-9,12-dienylamino)octadecane-1,3-diol
CID 57212142
(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol
CID 57268727
2-[[(10Z)-nonadeca-1,10-dien-2-yl]amino]butan-1-ol
CID 58690957
(12Z)-1-azacyclononadec-12-en-2-ol
CID 70954921

Frequently Asked Questions

What is the IUPAC name of 3-(octadec-9-enylamino)pentane-1,5-diol?
The IUPAC name of 3-(octadec-9-enylamino)pentane-1,5-diol (CID 3025005) is 3-(octadec-9-enylamino)pentane-1,5-diol.
What is the SMILES notation for 3-(octadec-9-enylamino)pentane-1,5-diol?
The canonical SMILES for 3-(octadec-9-enylamino)pentane-1,5-diol is CCCCCCCCC=CCCCCCCCCNC(CCO)CCO.
What is the InChIKey of 3-(octadec-9-enylamino)pentane-1,5-diol?
The InChIKey is YYXAMHVHKMGWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26/h9-10,23-26H,2-8,11-22H2,1H3.
What are the key properties of 3-(octadec-9-enylamino)pentane-1,5-diol?
3-(octadec-9-enylamino)pentane-1,5-diol has a molecular weight of 369.63 g/mol, XLogP of 5.75, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadec-9-enylamino)pentane-1,5-diol is sourced from PubChem (CID 3025005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).