2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol

C9H22O5 — CID 19068540

IUPAC2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol
SMILESCC(O)C(C)(C)CO.OCC(O)CO
InChIInChI=1S/C6H14O2.C3H8O3/c1-5(8)6(2,3)4-7;4-1-3(6)2-5/h5,7-8H,4H2,1-3H3;3-6H,1-2H2
InChIKeyXGQJIARMTIDJNK-UHFFFAOYSA-N
MW210.27 g/mol
LogP-1.28
Rot. Bonds4

About 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol

2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol (PubChem CID 19068540) has the molecular formula C9H22O5 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol.

Molecular Properties

Compound Name2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol
PubChem CID19068540
Molecular FormulaC9H22O5
Molecular Weight210.27 g/mol
Exact Mass210.15
IUPAC Name2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol
SMILESCC(O)C(C)(C)CO.OCC(O)CO
InChIInChI=1S/C6H14O2.C3H8O3/c1-5(8)6(2,3)4-7;4-1-3(6)2-5/h5,7-8H,4H2,1-3H3;3-6H,1-2H2
InChIKeyXGQJIARMTIDJNK-UHFFFAOYSA-N
XLogP-1.28
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol?
The IUPAC name of 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol (CID 19068540) is 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol.
What is the SMILES notation for 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol?
The canonical SMILES for 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol is CC(O)C(C)(C)CO.OCC(O)CO.
What is the InChIKey of 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol?
The InChIKey is XGQJIARMTIDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H8O3/c1-5(8)6(2,3)4-7;4-1-3(6)2-5/h5,7-8H,4H2,1-3H3;3-6H,1-2H2.
What are the key properties of 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol?
2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol has a molecular weight of 210.27 g/mol, XLogP of -1.28, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane-1,3-diol;propane-1,2,3-triol is sourced from PubChem (CID 19068540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).