2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol

C25H51NO2 — CID 134205227

IUPAC2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(CO)(CO)CCN(C)C
InChIInChI=1S/C25H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(23-27,24-28)21-22-26(2)3/h11-12,27-28H,4-10,13-24H2,1-3H3/b12-11-
InChIKeySQWTZMAJJGINOI-QXMHVHEDSA-N
MW397.69 g/mol
LogP6.34
Rot. Bonds21

About 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol

2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol (PubChem CID 134205227) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol
PubChem CID134205227
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(CO)(CO)CCN(C)C
InChIInChI=1S/C25H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(23-27,24-28)21-22-26(2)3/h11-12,27-28H,4-10,13-24H2,1-3H3/b12-11-
InChIKeySQWTZMAJJGINOI-QXMHVHEDSA-N
XLogP6.34
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 56.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol (CID 134205227) is 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol is CCCCCCCC/C=C\CCCCCCCCC(CO)(CO)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol?
The InChIKey is SQWTZMAJJGINOI-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(23-27,24-28)21-22-26(2)3/h11-12,27-28H,4-10,13-24H2,1-3H3/b12-11-.
What are the key properties of 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol?
2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol has a molecular weight of 397.69 g/mol, XLogP of 6.34, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diol is sourced from PubChem (CID 134205227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).