3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol

C14H31NO4 — CID 129043654

IUPAC3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol
SMILESCN(C)C(C)(C)CC(C)(C)C(O)COCC(O)CO
InChIInChI=1S/C14H31NO4/c1-13(2,10-14(3,4)15(5)6)12(18)9-19-8-11(17)7-16/h11-12,16-18H,7-10H2,1-6H3
InChIKeyLGUGHGPLBJCZML-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.47
Rot. Bonds9

About 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol

3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol (PubChem CID 129043654) has the molecular formula C14H31NO4 and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol
PubChem CID129043654
Molecular FormulaC14H31NO4
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Name3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol
SMILESCN(C)C(C)(C)CC(C)(C)C(O)COCC(O)CO
InChIInChI=1S/C14H31NO4/c1-13(2,10-14(3,4)15(5)6)12(18)9-19-8-11(17)7-16/h11-12,16-18H,7-10H2,1-6H3
InChIKeyLGUGHGPLBJCZML-UHFFFAOYSA-N
XLogP0.47
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol?
The IUPAC name of 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol (CID 129043654) is 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol.
What is the SMILES notation for 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol?
The canonical SMILES for 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol is CN(C)C(C)(C)CC(C)(C)C(O)COCC(O)CO.
What is the InChIKey of 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol?
The InChIKey is LGUGHGPLBJCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4/c1-13(2,10-14(3,4)15(5)6)12(18)9-19-8-11(17)7-16/h11-12,16-18H,7-10H2,1-6H3.
What are the key properties of 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol?
3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol has a molecular weight of 277.40 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylamino)-2-hydroxy-3,3,5-trimethylhexoxy]propane-1,2-diol is sourced from PubChem (CID 129043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).