1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol

C7H16O5 — CID 135188098

IUPAC1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCOC(O)C(CO)(CO)CO
InChIInChI=1S/C7H16O5/c1-2-12-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3
InChIKeyHUMHVEXUCVASTE-UHFFFAOYSA-N
MW180.20 g/mol
LogP-1.70
Rot. Bonds6

About 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol

1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 135188098) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID135188098
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCOC(O)C(CO)(CO)CO
InChIInChI=1S/C7H16O5/c1-2-12-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3
InChIKeyHUMHVEXUCVASTE-UHFFFAOYSA-N
XLogP-1.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 135188098) is 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol is CCOC(O)C(CO)(CO)CO.
What is the InChIKey of 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is HUMHVEXUCVASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5/c1-2-12-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3.
What are the key properties of 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol?
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 180.20 g/mol, XLogP of -1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 135188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).