4,4-dimethylpentane-1,2-diol

C7H16O2 — CID 12585506

IUPAC4,4-dimethylpentane-1,2-diol
SMILESCC(C)(C)CC(O)CO
InChIInChI=1S/C7H16O2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3
InChIKeyNKKWYENCEXCGLD-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds2

About 4,4-dimethylpentane-1,2-diol

4,4-dimethylpentane-1,2-diol (PubChem CID 12585506) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 4,4-dimethylpentane-1,2-diol.

Molecular Properties

Compound Name4,4-dimethylpentane-1,2-diol
PubChem CID12585506
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name4,4-dimethylpentane-1,2-diol
SMILESCC(C)(C)CC(O)CO
InChIInChI=1S/C7H16O2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3
InChIKeyNKKWYENCEXCGLD-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentane-1,2-diol?
The IUPAC name of 4,4-dimethylpentane-1,2-diol (CID 12585506) is 4,4-dimethylpentane-1,2-diol.
What is the SMILES notation for 4,4-dimethylpentane-1,2-diol?
The canonical SMILES for 4,4-dimethylpentane-1,2-diol is CC(C)(C)CC(O)CO.
What is the InChIKey of 4,4-dimethylpentane-1,2-diol?
The InChIKey is NKKWYENCEXCGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethylpentane-1,2-diol?
4,4-dimethylpentane-1,2-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentane-1,2-diol is sourced from PubChem (CID 12585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).