2,2-bis(hydroxymethyl)propane-1,3-diol

C5H12O4 — CID 8285

💊View drug profile → pentaerythritol
IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CO
InChIInChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKeyWXZMFSXDPGVJKK-UHFFFAOYSA-N
MW136.15 g/mol
LogP-2.06
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol

2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 8285) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID8285
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CO
InChIInChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKeyWXZMFSXDPGVJKK-UHFFFAOYSA-N
XLogP-2.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Neopentyl glycol
CID 31344
Trimethylolethane
CID 6502
Trimethylolmethane
CID 78432
1-Propanol, 3-methoxy-2,2-dimethyl-
CID 143440
1-Fluoro-2,2-bis(hydroxymethyl)-1,3-propanediol
CID 54513302
2-(Methoxymethyl)-2-methylpropane-1,3-diol
CID 88886
1,3-Difluoro-2,2-bis (hydroxymethyl)-1,3-propanediol
CID 129658938
Pentaerythritol dimethyl ether
CID 15570862
Neopentanetetraol
CID 23283764
(3-Hydroxy-2,2-dimethylpropoxy)boronic acid
CID 23434880
Trimethylolethane hydrate
CID 87290889
Neopentyl alcohol water
CID 129651309

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol (CID 8285) is 2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is WXZMFSXDPGVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol?
2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 136.15 g/mol, XLogP of -2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 8285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).