(5-methyl-1,3-dioxol-4-yl)methyl acetate

C7H10O4 — CID 163804713

IUPAC(5-methyl-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)OCO1
InChIInChI=1S/C7H10O4/c1-5-7(11-4-10-5)3-9-6(2)8/h3-4H2,1-2H3
InChIKeyNIARQJWRAPAXOP-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.79
Rot. Bonds2

About (5-methyl-1,3-dioxol-4-yl)methyl acetate

(5-methyl-1,3-dioxol-4-yl)methyl acetate (PubChem CID 163804713) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (5-methyl-1,3-dioxol-4-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-1,3-dioxol-4-yl)methyl acetate
PubChem CID163804713
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(5-methyl-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)OCO1
InChIInChI=1S/C7H10O4/c1-5-7(11-4-10-5)3-9-6(2)8/h3-4H2,1-2H3
InChIKeyNIARQJWRAPAXOP-UHFFFAOYSA-N
XLogP0.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584
[(2S)-2-acetyloxy-4-methyl-2,3-dihydrofuran-5-yl]methyl acetate
CID 175628636
ethane;(2-methylphenyl)methyl acetate
CID 143177732
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
(2-methylfuran-3-yl)methyl acetate
CID 71480019
[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 70003343
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3-dioxol-4-yl)methyl acetate?
The IUPAC name of (5-methyl-1,3-dioxol-4-yl)methyl acetate (CID 163804713) is (5-methyl-1,3-dioxol-4-yl)methyl acetate.
What is the SMILES notation for (5-methyl-1,3-dioxol-4-yl)methyl acetate?
The canonical SMILES for (5-methyl-1,3-dioxol-4-yl)methyl acetate is CC(=O)OCC1=C(C)OCO1.
What is the InChIKey of (5-methyl-1,3-dioxol-4-yl)methyl acetate?
The InChIKey is NIARQJWRAPAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5-7(11-4-10-5)3-9-6(2)8/h3-4H2,1-2H3.
What are the key properties of (5-methyl-1,3-dioxol-4-yl)methyl acetate?
(5-methyl-1,3-dioxol-4-yl)methyl acetate has a molecular weight of 158.15 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-dioxol-4-yl)methyl acetate is sourced from PubChem (CID 163804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).