2,2-dimethylbutane-1,3-diol

C6H14O2 — CID 6440

IUPAC2,2-dimethylbutane-1,3-diol
SMILESCC(O)C(C)(C)CO
InChIInChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
InChIKeyQXKKYNIWAYERHT-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.39
Rot. Bonds2

About 2,2-dimethylbutane-1,3-diol

2,2-dimethylbutane-1,3-diol (PubChem CID 6440) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 2,2-dimethylbutane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethylbutane-1,3-diol
PubChem CID6440
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name2,2-dimethylbutane-1,3-diol
SMILESCC(O)C(C)(C)CO
InChIInChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
InChIKeyQXKKYNIWAYERHT-UHFFFAOYSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane-1,3-diol?
The IUPAC name of 2,2-dimethylbutane-1,3-diol (CID 6440) is 2,2-dimethylbutane-1,3-diol.
What is the SMILES notation for 2,2-dimethylbutane-1,3-diol?
The canonical SMILES for 2,2-dimethylbutane-1,3-diol is CC(O)C(C)(C)CO.
What is the InChIKey of 2,2-dimethylbutane-1,3-diol?
The InChIKey is QXKKYNIWAYERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3.
What are the key properties of 2,2-dimethylbutane-1,3-diol?
2,2-dimethylbutane-1,3-diol has a molecular weight of 118.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane-1,3-diol is sourced from PubChem (CID 6440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).