3-amino-3-octadec-9-en-2-ylpentane-1,5-diol

C23H47NO2 — CID 54328395

IUPAC3-amino-3-octadec-9-en-2-ylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCC(C)C(N)(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)23(24,18-20-25)19-21-26/h10-11,22,25-26H,3-9,12-21,24H2,1-2H3
InChIKeySWOSORWOYLYXPU-UHFFFAOYSA-N
MW369.63 g/mol
LogP5.73
Rot. Bonds19

About 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol

3-amino-3-octadec-9-en-2-ylpentane-1,5-diol (PubChem CID 54328395) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-octadec-9-en-2-ylpentane-1,5-diol
PubChem CID54328395
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-amino-3-octadec-9-en-2-ylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCC(C)C(N)(CCO)CCO
InChIInChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)23(24,18-20-25)19-21-26/h10-11,22,25-26H,3-9,12-21,24H2,1-2H3
InChIKeySWOSORWOYLYXPU-UHFFFAOYSA-N
XLogP5.73
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 55.73
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-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
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
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
2-Amino-2-tetradec-4-enylpropane-1,3-diol
CID 53872959
3-Amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
CID 54021916
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
2-Amino-2-octadec-9-enylpropane-1,3-diol
CID 54365112

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol?
The IUPAC name of 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol (CID 54328395) is 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol is CCCCCCCCC=CCCCCCCC(C)C(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol?
The InChIKey is SWOSORWOYLYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)23(24,18-20-25)19-21-26/h10-11,22,25-26H,3-9,12-21,24H2,1-2H3.
What are the key properties of 3-amino-3-octadec-9-en-2-ylpentane-1,5-diol?
3-amino-3-octadec-9-en-2-ylpentane-1,5-diol has a molecular weight of 369.63 g/mol, XLogP of 5.73, 19 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-en-2-ylpentane-1,5-diol is sourced from PubChem (CID 54328395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).