2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol

C8H18O3 — CID 12930545

IUPAC2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol
SMILESCC(C)(C)C(O)C(CO)CO
InChIInChI=1S/C8H18O3/c1-8(2,3)7(11)6(4-9)5-10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyUINYOJBHMBIOHP-UHFFFAOYSA-N
MW162.23 g/mol
LogP-0.01
Rot. Bonds3

About 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol

2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol (PubChem CID 12930545) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol
PubChem CID12930545
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol
SMILESCC(C)(C)C(O)C(CO)CO
InChIInChI=1S/C8H18O3/c1-8(2,3)7(11)6(4-9)5-10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyUINYOJBHMBIOHP-UHFFFAOYSA-N
XLogP-0.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol (CID 12930545) is 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol is CC(C)(C)C(O)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol?
The InChIKey is UINYOJBHMBIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-8(2,3)7(11)6(4-9)5-10/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol?
2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol has a molecular weight of 162.23 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,4-dimethylpentane-1,3-diol is sourced from PubChem (CID 12930545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).