3,3-di(propan-2-yloxy)propane-1,2-diol

C9H20O4 — CID 135075769

IUPAC3,3-di(propan-2-yloxy)propane-1,2-diol
SMILESCC(C)OC(OC(C)C)C(O)CO
InChIInChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3
InChIKeyWLRBYVHTNGFTPP-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.52
Rot. Bonds6

About 3,3-di(propan-2-yloxy)propane-1,2-diol

3,3-di(propan-2-yloxy)propane-1,2-diol (PubChem CID 135075769) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)propane-1,2-diol.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)propane-1,2-diol
PubChem CID135075769
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name3,3-di(propan-2-yloxy)propane-1,2-diol
SMILESCC(C)OC(OC(C)C)C(O)CO
InChIInChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3
InChIKeyWLRBYVHTNGFTPP-UHFFFAOYSA-N
XLogP0.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,3-di(propan-2-yloxy)propane-1,2-diol?
The IUPAC name of 3,3-di(propan-2-yloxy)propane-1,2-diol (CID 135075769) is 3,3-di(propan-2-yloxy)propane-1,2-diol.
What is the SMILES notation for 3,3-di(propan-2-yloxy)propane-1,2-diol?
The canonical SMILES for 3,3-di(propan-2-yloxy)propane-1,2-diol is CC(C)OC(OC(C)C)C(O)CO.
What is the InChIKey of 3,3-di(propan-2-yloxy)propane-1,2-diol?
The InChIKey is WLRBYVHTNGFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3.
What are the key properties of 3,3-di(propan-2-yloxy)propane-1,2-diol?
3,3-di(propan-2-yloxy)propane-1,2-diol has a molecular weight of 192.25 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)propane-1,2-diol is sourced from PubChem (CID 135075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).