2,2-dimethylpentane-1,1-diol

C7H16O2 — CID 19693319

IUPAC2,2-dimethylpentane-1,1-diol
SMILESCCCC(C)(C)C(O)O
InChIInChI=1S/C7H16O2/c1-4-5-7(2,3)6(8)9/h6,8-9H,4-5H2,1-3H3
InChIKeyQDNRNQIHOSTHEQ-UHFFFAOYSA-N
MW132.20 g/mol
LogP1.12
Rot. Bonds3

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

2,2-dimethylpentane-1,1-diol (PubChem CID 19693319) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 2,2-dimethylpentane-1,1-diol.

Molecular Properties

Compound Name2,2-dimethylpentane-1,1-diol
PubChem CID19693319
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name2,2-dimethylpentane-1,1-diol
SMILESCCCC(C)(C)C(O)O
InChIInChI=1S/C7H16O2/c1-4-5-7(2,3)6(8)9/h6,8-9H,4-5H2,1-3H3
InChIKeyQDNRNQIHOSTHEQ-UHFFFAOYSA-N
XLogP1.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2-dimethylpentane-1,1-diol?
The IUPAC name of 2,2-dimethylpentane-1,1-diol (CID 19693319) is 2,2-dimethylpentane-1,1-diol.
What is the SMILES notation for 2,2-dimethylpentane-1,1-diol?
The canonical SMILES for 2,2-dimethylpentane-1,1-diol is CCCC(C)(C)C(O)O.
What is the InChIKey of 2,2-dimethylpentane-1,1-diol?
The InChIKey is QDNRNQIHOSTHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-5-7(2,3)6(8)9/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethylpentane-1,1-diol?
2,2-dimethylpentane-1,1-diol has a molecular weight of 132.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentane-1,1-diol is sourced from PubChem (CID 19693319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).