2,2-bis(hydroxymethoxymethyl)butoxymethanol

C9H20O6 — CID 126644173

IUPAC2,2-bis(hydroxymethoxymethyl)butoxymethanol
SMILESCCC(COCO)(COCO)COCO
InChIInChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3
InChIKeyKJCSNCGZPDDYEE-UHFFFAOYSA-N
MW224.25 g/mol
LogP-0.72
Rot. Bonds10

About 2,2-bis(hydroxymethoxymethyl)butoxymethanol

2,2-bis(hydroxymethoxymethyl)butoxymethanol (PubChem CID 126644173) has the molecular formula C9H20O6 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2,2-bis(hydroxymethoxymethyl)butoxymethanol.

Molecular Properties

Compound Name2,2-bis(hydroxymethoxymethyl)butoxymethanol
PubChem CID126644173
Molecular FormulaC9H20O6
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Name2,2-bis(hydroxymethoxymethyl)butoxymethanol
SMILESCCC(COCO)(COCO)COCO
InChIInChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3
InChIKeyKJCSNCGZPDDYEE-UHFFFAOYSA-N
XLogP-0.72
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethoxymethyl)butoxymethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The IUPAC name of 2,2-bis(hydroxymethoxymethyl)butoxymethanol (CID 126644173) is 2,2-bis(hydroxymethoxymethyl)butoxymethanol.
What is the SMILES notation for 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The canonical SMILES for 2,2-bis(hydroxymethoxymethyl)butoxymethanol is CCC(COCO)(COCO)COCO.
What is the InChIKey of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The InChIKey is KJCSNCGZPDDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3.
What are the key properties of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
2,2-bis(hydroxymethoxymethyl)butoxymethanol has a molecular weight of 224.25 g/mol, XLogP of -0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethoxymethyl)butoxymethanol is sourced from PubChem (CID 126644173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).