4,4-dimethylpentane-1,2,3-triol

C7H16O3 — CID 18762353

IUPAC4,4-dimethylpentane-1,2,3-triol
SMILESCC(C)(C)C(O)C(O)CO
InChIInChI=1S/C7H16O3/c1-7(2,3)6(10)5(9)4-8/h5-6,8-10H,4H2,1-3H3
InChIKeySBNAQMYJKLIEOC-UHFFFAOYSA-N
MW148.20 g/mol
LogP-0.25
Rot. Bonds2

About 4,4-dimethylpentane-1,2,3-triol

4,4-dimethylpentane-1,2,3-triol (PubChem CID 18762353) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 4,4-dimethylpentane-1,2,3-triol.

Molecular Properties

Compound Name4,4-dimethylpentane-1,2,3-triol
PubChem CID18762353
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name4,4-dimethylpentane-1,2,3-triol
SMILESCC(C)(C)C(O)C(O)CO
InChIInChI=1S/C7H16O3/c1-7(2,3)6(10)5(9)4-8/h5-6,8-10H,4H2,1-3H3
InChIKeySBNAQMYJKLIEOC-UHFFFAOYSA-N
XLogP-0.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentane-1,2,3-triol?
The IUPAC name of 4,4-dimethylpentane-1,2,3-triol (CID 18762353) is 4,4-dimethylpentane-1,2,3-triol.
What is the SMILES notation for 4,4-dimethylpentane-1,2,3-triol?
The canonical SMILES for 4,4-dimethylpentane-1,2,3-triol is CC(C)(C)C(O)C(O)CO.
What is the InChIKey of 4,4-dimethylpentane-1,2,3-triol?
The InChIKey is SBNAQMYJKLIEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-7(2,3)6(10)5(9)4-8/h5-6,8-10H,4H2,1-3H3.
What are the key properties of 4,4-dimethylpentane-1,2,3-triol?
4,4-dimethylpentane-1,2,3-triol has a molecular weight of 148.20 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentane-1,2,3-triol is sourced from PubChem (CID 18762353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).