4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one

C9H14O4 — CID 21138960

IUPAC4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(C)(C)C
InChIInChI=1S/C9H14O4/c1-6-7(13-8(10)12-6)5-11-9(2,3)4/h5H2,1-4H3
InChIKeyZKGHEJYSBHUHAZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.86
Rot. Bonds2

About 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one

4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one (PubChem CID 21138960) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one
PubChem CID21138960
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(C)(C)C
InChIInChI=1S/C9H14O4/c1-6-7(13-8(10)12-6)5-11-9(2,3)4/h5H2,1-4H3
InChIKeyZKGHEJYSBHUHAZ-UHFFFAOYSA-N
XLogP1.86
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Acetyloxy)methyl]-5-methyl-1,3-dioxol-2-one
CID 19611268
4-Propan-2-ylidene-1,3-dioxolan-2-one
CID 19050565
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 21061601
Olmesartan Impurity 106
CID 21138956
Mexartan Potassium Impurity 180
CID 21362368
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 57887012
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 58506363
4-Methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl acetate
CID 59696766
Mexartan Potassium Impurity 178
CID 67987689
4-Methyl-5-(propoxymethyl)-1,3-dioxol-2-one
CID 89081136
4-Methyl-2-methylidene-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxole
CID 89274496

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one (CID 21138960) is 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one is Cc1oc(=O)oc1COC(C)(C)C.
What is the InChIKey of 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one?
The InChIKey is ZKGHEJYSBHUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-7(13-8(10)12-6)5-11-9(2,3)4/h5H2,1-4H3.
What are the key properties of 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one?
4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one has a molecular weight of 186.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one is sourced from PubChem (CID 21138960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).