4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one

C8H12O4 — CID 21138956

IUPAC4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(C)C
InChIInChI=1S/C8H12O4/c1-5(2)10-4-7-6(3)11-8(9)12-7/h5H,4H2,1-3H3
InChIKeyYGVPLAIVOGBRNC-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.47
Rot. Bonds3

About 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one

4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one (PubChem CID 21138956) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one
PubChem CID21138956
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(C)C
InChIInChI=1S/C8H12O4/c1-5(2)10-4-7-6(3)11-8(9)12-7/h5H,4H2,1-3H3
InChIKeyYGVPLAIVOGBRNC-UHFFFAOYSA-N
XLogP1.47
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.47
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
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 10702077
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate
CID 15135437
4-(Ethylperoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 20720716
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 21061601
4-Methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxol-2-one
CID 21138960
4-Methyl-5-(methylperoxymethyl)-1,3-dioxol-2-one
CID 21355716
4-(Methoxymethyl)-5-methyl-1,3-dioxol-2-one
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-oxo-1,3-dioxol-4-yl)methyl 2-propan-2-yloxyacetate
CID 58874427

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one (CID 21138956) is 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one is Cc1oc(=O)oc1COC(C)C.
What is the InChIKey of 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one?
The InChIKey is YGVPLAIVOGBRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)10-4-7-6(3)11-8(9)12-7/h5H,4H2,1-3H3.
What are the key properties of 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one?
4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one has a molecular weight of 172.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(propan-2-yloxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 21138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).