Neopentyl glycol

C5H12O2 — CID 31344

IUPAC2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO
InChIInChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
InChIKeySLCVBVWXLSEKPL-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.00
Rot. Bonds2

About Neopentyl glycol

Neopentyl glycol (PubChem CID 31344) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound NameNeopentyl glycol
PubChem CID31344
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO
InChIInChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
InChIKeySLCVBVWXLSEKPL-UHFFFAOYSA-N
XLogP0.00
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity44

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of Neopentyl glycol?
The IUPAC name of Neopentyl glycol (CID 31344) is 2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for Neopentyl glycol?
The canonical SMILES for Neopentyl glycol is CC(C)(CO)CO.
What is the InChIKey of Neopentyl glycol?
The InChIKey is SLCVBVWXLSEKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3.
What are the key properties of Neopentyl glycol?
Neopentyl glycol has a molecular weight of 104.15 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Neopentyl glycol is sourced from PubChem (CID 31344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).