3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol

C13H29NO3 — CID 57134027

IUPAC3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol
SMILESCCCCCCC(O)C(N)C(CC)(CO)CO
InChIInChI=1S/C13H29NO3/c1-3-5-6-7-8-11(17)12(14)13(4-2,9-15)10-16/h11-12,15-17H,3-10,14H2,1-2H3
InChIKeyMAZWURGRHZPGQB-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.03
Rot. Bonds10

About 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol

3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol (PubChem CID 57134027) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol.

Molecular Properties

Compound Name3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol
PubChem CID57134027
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol
SMILESCCCCCCC(O)C(N)C(CC)(CO)CO
InChIInChI=1S/C13H29NO3/c1-3-5-6-7-8-11(17)12(14)13(4-2,9-15)10-16/h11-12,15-17H,3-10,14H2,1-2H3
InChIKeyMAZWURGRHZPGQB-UHFFFAOYSA-N
XLogP1.03
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol?
The IUPAC name of 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol (CID 57134027) is 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol.
What is the SMILES notation for 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol?
The canonical SMILES for 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol is CCCCCCC(O)C(N)C(CC)(CO)CO.
What is the InChIKey of 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol?
The InChIKey is MAZWURGRHZPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3/c1-3-5-6-7-8-11(17)12(14)13(4-2,9-15)10-16/h11-12,15-17H,3-10,14H2,1-2H3.
What are the key properties of 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol?
3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol has a molecular weight of 247.38 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-2-(hydroxymethyl)decane-1,4-diol is sourced from PubChem (CID 57134027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).