2,2-bis(hydroxymethyl)butyl methyl carbonate

C8H16O5 — CID 20693244

IUPAC2,2-bis(hydroxymethyl)butyl methyl carbonate
SMILESCCC(CO)(CO)COC(=O)OC
InChIInChI=1S/C8H16O5/c1-3-8(4-9,5-10)6-13-7(11)12-2/h9-10H,3-6H2,1-2H3
InChIKeyIKZBFCYVBGKQCV-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.15
Rot. Bonds5

About 2,2-bis(hydroxymethyl)butyl methyl carbonate

2,2-bis(hydroxymethyl)butyl methyl carbonate (PubChem CID 20693244) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl methyl carbonate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl methyl carbonate
PubChem CID20693244
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name2,2-bis(hydroxymethyl)butyl methyl carbonate
SMILESCCC(CO)(CO)COC(=O)OC
InChIInChI=1S/C8H16O5/c1-3-8(4-9,5-10)6-13-7(11)12-2/h9-10H,3-6H2,1-2H3
InChIKeyIKZBFCYVBGKQCV-UHFFFAOYSA-N
XLogP0.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2'-[Methylenebis(oxymethylene)]bis[2-ethyl-1,3-propanediol]
CID 14847864
5-Ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one
CID 11051942
Triethoxytrimeth ylolpropane
CID 129774101
2-Ethyl-2-((2-((hydroxymethoxy)methyl)-2-(hydroxymethyl)butoxy)methyl)propane-1,3-diol
CID 3024890
2-Ethyl-2-((methoxymethoxy)methyl)-1,3-propanediol
CID 15066032
2-(Hydroxymethyl)-2-(((methoxycarbonyl)oxy)methyl)butyl methyl carbonate
CID 164890318
2-Ethyl-2-(((2-(hydroxymethyl)butoxy)methoxy)methyl)propane-1,3-diol
CID 3023231
Carbonic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 17774564
2,2-Bis(hydroxymethyl)butyl hydrogen carbonate
CID 18939224
(3-Hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
(3-Hydroxy-2,2-dimethylpropyl) methyl carbonate
CID 18991114
2-(Dihydroxymethoxymethyl)-2-ethylpropane-1,3-diol
CID 20200689

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl methyl carbonate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl methyl carbonate (CID 20693244) is 2,2-bis(hydroxymethyl)butyl methyl carbonate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl methyl carbonate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl methyl carbonate is CCC(CO)(CO)COC(=O)OC.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl methyl carbonate?
The InChIKey is IKZBFCYVBGKQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-3-8(4-9,5-10)6-13-7(11)12-2/h9-10H,3-6H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl methyl carbonate?
2,2-bis(hydroxymethyl)butyl methyl carbonate has a molecular weight of 192.21 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl methyl carbonate is sourced from PubChem (CID 20693244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).