3,3-dimethylpentane-1,4-diol

C7H16O2 — CID 12931500

IUPAC3,3-dimethylpentane-1,4-diol
SMILESCC(O)C(C)(C)CCO
InChIInChI=1S/C7H16O2/c1-6(9)7(2,3)4-5-8/h6,8-9H,4-5H2,1-3H3
InChIKeyIYBKMQPSCYKLDV-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds3

About 3,3-dimethylpentane-1,4-diol

3,3-dimethylpentane-1,4-diol (PubChem CID 12931500) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 3,3-dimethylpentane-1,4-diol.

Molecular Properties

Compound Name3,3-dimethylpentane-1,4-diol
PubChem CID12931500
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name3,3-dimethylpentane-1,4-diol
SMILESCC(O)C(C)(C)CCO
InChIInChI=1S/C7H16O2/c1-6(9)7(2,3)4-5-8/h6,8-9H,4-5H2,1-3H3
InChIKeyIYBKMQPSCYKLDV-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2,2-dimethylbutane-1,3-diol;methane
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3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
3,3-dimethyl-4-nitropentan-1-ol
CID 118212610
(2R)-3,3,7-trimethyloct-6-en-2-ol
CID 89306625
2-methyl-2-propan-2-ylbutane-1,4-diol
CID 54159486
5-methylheptane-1,5,6-triol
CID 87279816
propane-1,2-diol
CID 23506506
4-(dimethylamino)-3,3-dimethylbutan-2-ol;ethane
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CID 89013357

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentane-1,4-diol?
The IUPAC name of 3,3-dimethylpentane-1,4-diol (CID 12931500) is 3,3-dimethylpentane-1,4-diol.
What is the SMILES notation for 3,3-dimethylpentane-1,4-diol?
The canonical SMILES for 3,3-dimethylpentane-1,4-diol is CC(O)C(C)(C)CCO.
What is the InChIKey of 3,3-dimethylpentane-1,4-diol?
The InChIKey is IYBKMQPSCYKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-6(9)7(2,3)4-5-8/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylpentane-1,4-diol?
3,3-dimethylpentane-1,4-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentane-1,4-diol is sourced from PubChem (CID 12931500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).