2,2-dimethylpropane-1,1,1,3-tetrol

C5H12O4 — CID 23283764

IUPAC2,2-dimethylpropane-1,1,1,3-tetrol
SMILESCC(C)(CO)C(O)(O)O
InChIInChI=1S/C5H12O4/c1-4(2,3-6)5(7,8)9/h6-9H,3H2,1-2H3
InChIKeyNDIOQDVJVFHHIN-UHFFFAOYSA-N
MW136.15 g/mol
LogP-1.36
Rot. Bonds2

About 2,2-dimethylpropane-1,1,1,3-tetrol

2,2-dimethylpropane-1,1,1,3-tetrol (PubChem CID 23283764) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,1,1,3-tetrol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,1,1,3-tetrol
PubChem CID23283764
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2,2-dimethylpropane-1,1,1,3-tetrol
SMILESCC(C)(CO)C(O)(O)O
InChIInChI=1S/C5H12O4/c1-4(2,3-6)5(7,8)9/h6-9H,3H2,1-2H3
InChIKeyNDIOQDVJVFHHIN-UHFFFAOYSA-N
XLogP-1.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Pentaerythritol
CID 8285
Neopentyl glycol
CID 31344
Trimethylolethane
CID 6502
1-Propanol, 3-methoxy-2,2-dimethyl-
CID 143440
2-(Methoxymethyl)-2-methylpropane-1,3-diol
CID 88886
3-Methoxy-2,2-bis(methoxymethyl)-1-propanol
CID 542386
Pentaerythritol dimethyl ether
CID 15570862
(3-Hydroxy-2,2-dimethylpropoxy)boronic acid
CID 23434880
Carbonic acid;2,2-dimethylpropane-1,3-diol
CID 86748944
Trimethylolethane hydrate
CID 87290889
Neopentyl alcohol water
CID 129651309
Water-pentaerythritol
CID 141293884

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,1,1,3-tetrol?
The IUPAC name of 2,2-dimethylpropane-1,1,1,3-tetrol (CID 23283764) is 2,2-dimethylpropane-1,1,1,3-tetrol.
What is the SMILES notation for 2,2-dimethylpropane-1,1,1,3-tetrol?
The canonical SMILES for 2,2-dimethylpropane-1,1,1,3-tetrol is CC(C)(CO)C(O)(O)O.
What is the InChIKey of 2,2-dimethylpropane-1,1,1,3-tetrol?
The InChIKey is NDIOQDVJVFHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-4(2,3-6)5(7,8)9/h6-9H,3H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,1,1,3-tetrol?
2,2-dimethylpropane-1,1,1,3-tetrol has a molecular weight of 136.15 g/mol, XLogP of -1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,1,1,3-tetrol is sourced from PubChem (CID 23283764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).