2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol

C14H30O4 — CID 20554577

IUPAC2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol
SMILESCCCCC(CC)(CO)COCC(C)(CO)CO
InChIInChI=1S/C14H30O4/c1-4-6-7-14(5-2,10-17)12-18-11-13(3,8-15)9-16/h15-17H,4-12H2,1-3H3
InChIKeyJLCBQRCUDFLFBW-UHFFFAOYSA-N
MW262.39 g/mol
LogP1.57
Rot. Bonds11

About 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol

2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol (PubChem CID 20554577) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol
PubChem CID20554577
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol
SMILESCCCCC(CC)(CO)COCC(C)(CO)CO
InChIInChI=1S/C14H30O4/c1-4-6-7-14(5-2,10-17)12-18-11-13(3,8-15)9-16/h15-17H,4-12H2,1-3H3
InChIKeyJLCBQRCUDFLFBW-UHFFFAOYSA-N
XLogP1.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol (CID 20554577) is 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol is CCCCC(CC)(CO)COCC(C)(CO)CO.
What is the InChIKey of 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol?
The InChIKey is JLCBQRCUDFLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-4-6-7-14(5-2,10-17)12-18-11-13(3,8-15)9-16/h15-17H,4-12H2,1-3H3.
What are the key properties of 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol?
2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol has a molecular weight of 262.39 g/mol, XLogP of 1.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 20554577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).