3-amino-3-octadec-9-enylpentane-1,5-diol

C23H47NO2 — CID 54196202

IUPAC3-amino-3-octadec-9-enylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22,24H2,1H3
InChIKeyPLZCWCPOLCGQGS-UHFFFAOYSA-N
MW369.63 g/mol
LogP5.88
Rot. Bonds20

About 3-amino-3-octadec-9-enylpentane-1,5-diol

3-amino-3-octadec-9-enylpentane-1,5-diol (PubChem CID 54196202) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-amino-3-octadec-9-enylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-octadec-9-enylpentane-1,5-diol
PubChem CID54196202
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-amino-3-octadec-9-enylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22,24H2,1H3
InChIKeyPLZCWCPOLCGQGS-UHFFFAOYSA-N
XLogP5.88
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 55.88
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

2-Amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
CID 123288875
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol;hydrochloride
CID 21849178
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
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
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
2-Amino-2-tetradec-4-enylpropane-1,3-diol
CID 53872959

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-octadec-9-enylpentane-1,5-diol?
The IUPAC name of 3-amino-3-octadec-9-enylpentane-1,5-diol (CID 54196202) is 3-amino-3-octadec-9-enylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-octadec-9-enylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-octadec-9-enylpentane-1,5-diol is CCCCCCCCC=CCCCCCCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-octadec-9-enylpentane-1,5-diol?
The InChIKey is PLZCWCPOLCGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22,24H2,1H3.
What are the key properties of 3-amino-3-octadec-9-enylpentane-1,5-diol?
3-amino-3-octadec-9-enylpentane-1,5-diol has a molecular weight of 369.63 g/mol, XLogP of 5.88, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-octadec-9-enylpentane-1,5-diol is sourced from PubChem (CID 54196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).