2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol

C13H28O6 — CID 14847864

IUPAC2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COCOCC(CC)(CO)CO
InChIInChI=1S/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3
InChIKeyRUGYGRQBRINGQW-UHFFFAOYSA-N
MW280.36 g/mol
LogP-0.26
Rot. Bonds12

About 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol

2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol (PubChem CID 14847864) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol
PubChem CID14847864
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Name2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COCOCC(CC)(CO)CO
InChIInChI=1S/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3
InChIKeyRUGYGRQBRINGQW-UHFFFAOYSA-N
XLogP-0.26
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol (CID 14847864) is 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)COCOCC(CC)(CO)CO.
What is the InChIKey of 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol?
The InChIKey is RUGYGRQBRINGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3.
What are the key properties of 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol?
2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol has a molecular weight of 280.36 g/mol, XLogP of -0.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 14847864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).