2,2,4-trimethylpentane-1,3-diol;hydrate

C8H20O3 — CID 176902266

IUPAC2,2,4-trimethylpentane-1,3-diol;hydrate
SMILESCC(C)C(O)C(C)(C)CO.O
InChIInChI=1S/C8H18O2.H2O/c1-6(2)7(10)8(3,4)5-9;/h6-7,9-10H,5H2,1-4H3;1H2
InChIKeyKDNIYMYAKNSTIB-UHFFFAOYSA-N
MW164.24 g/mol
LogP0.20
Rot. Bonds3

About 2,2,4-trimethylpentane-1,3-diol;hydrate

2,2,4-trimethylpentane-1,3-diol;hydrate (PubChem CID 176902266) has the molecular formula C8H20O3 and a molecular weight of 164.24 g/mol. Its IUPAC name is 2,2,4-trimethylpentane-1,3-diol;hydrate.

Molecular Properties

Compound Name2,2,4-trimethylpentane-1,3-diol;hydrate
PubChem CID176902266
Molecular FormulaC8H20O3
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Name2,2,4-trimethylpentane-1,3-diol;hydrate
SMILESCC(C)C(O)C(C)(C)CO.O
InChIInChI=1S/C8H18O2.H2O/c1-6(2)7(10)8(3,4)5-9;/h6-7,9-10H,5H2,1-4H3;1H2
InChIKeyKDNIYMYAKNSTIB-UHFFFAOYSA-N
XLogP0.20
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol
CID 53400269
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2,2,4-trimethylpentane-1,3-diol
CID 158532131
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
1-methoxy-2,2,4-trimethylpentan-3-ol
CID 23199457
6,6,6-trifluoro-2,4,4-trimethylhexan-3-ol
CID 129270186
2,4,4-trimethyloctan-3-ol
CID 57242612
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentane-1,3-diol;hydrate?
The IUPAC name of 2,2,4-trimethylpentane-1,3-diol;hydrate (CID 176902266) is 2,2,4-trimethylpentane-1,3-diol;hydrate.
What is the SMILES notation for 2,2,4-trimethylpentane-1,3-diol;hydrate?
The canonical SMILES for 2,2,4-trimethylpentane-1,3-diol;hydrate is CC(C)C(O)C(C)(C)CO.O.
What is the InChIKey of 2,2,4-trimethylpentane-1,3-diol;hydrate?
The InChIKey is KDNIYMYAKNSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.H2O/c1-6(2)7(10)8(3,4)5-9;/h6-7,9-10H,5H2,1-4H3;1H2.
What are the key properties of 2,2,4-trimethylpentane-1,3-diol;hydrate?
2,2,4-trimethylpentane-1,3-diol;hydrate has a molecular weight of 164.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentane-1,3-diol;hydrate is sourced from PubChem (CID 176902266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).