3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol

C23H47NO2 — CID 54053798

IUPAC3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCC(CCO)(CCO)NC
InChIInChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24-2,19-21-25)20-22-26/h10-11,24-26H,3-9,12-22H2,1-2H3
InChIKeyLUUFKAQGWSODJC-UHFFFAOYSA-N
MW369.63 g/mol
LogP5.75
Rot. Bonds20

About 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol

3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol (PubChem CID 54053798) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol.

Molecular Properties

Compound Name3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
PubChem CID54053798
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCC(CCO)(CCO)NC
InChIInChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24-2,19-21-25)20-22-26/h10-11,24-26H,3-9,12-22H2,1-2H3
InChIKeyLUUFKAQGWSODJC-UHFFFAOYSA-N
XLogP5.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
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

3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
CID 22136876
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
3-(17-Aminoheptadec-8-enyl)pentane-1,5-diol
CID 53431059
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-Amino-3-octadec-9-en-2-ylpentane-1,5-diol
CID 54328395
3-Amino-3-heptadec-8-enylpentane-1,5-diol
CID 54405405
4-Amino-4-heptadec-8-enylheptane-2,6-diol
CID 54473345
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

Frequently Asked Questions

What is the IUPAC name of 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol?
The IUPAC name of 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol (CID 54053798) is 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol.
What is the SMILES notation for 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol?
The canonical SMILES for 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol is CCCCCCCCC=CCCCCCCCC(CCO)(CCO)NC.
What is the InChIKey of 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol?
The InChIKey is LUUFKAQGWSODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24-2,19-21-25)20-22-26/h10-11,24-26H,3-9,12-22H2,1-2H3.
What are the key properties of 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol?
3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol has a molecular weight of 369.63 g/mol, XLogP of 5.75, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadec-8-enyl-3-(methylamino)pentane-1,5-diol is sourced from PubChem (CID 54053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).