4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate

C25H40O10 — CID 161213209

IUPAC4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate
SMILESC.C.C.C.CC(=O)OCc1oc(=O)oc1C.CC(=O)Oc1ccccc1.CCc1oc(=O)oc1C
InChIInChI=1S/C8H8O2.C7H8O5.C6H8O3.4CH4/c1-7(9)10-8-5-3-2-4-6-8;1-4-6(3-10-5(2)8)12-7(9)11-4;1-3-5-4(2)8-6(7)9-5;;;;/h2-6H,1H3;3H2,1-2H3;3H2,1-2H3;4*1H4
InChIKeyUWMZGJUPDBYEQF-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.86
Rot. Bonds4

About 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate

4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate (PubChem CID 161213209) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate.

Molecular Properties

Compound Name4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate
PubChem CID161213209
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate
SMILESC.C.C.C.CC(=O)OCc1oc(=O)oc1C.CC(=O)Oc1ccccc1.CCc1oc(=O)oc1C
InChIInChI=1S/C8H8O2.C7H8O5.C6H8O3.4CH4/c1-7(9)10-8-5-3-2-4-6-8;1-4-6(3-10-5(2)8)12-7(9)11-4;1-3-5-4(2)8-6(7)9-5;;;;/h2-6H,1H3;3H2,1-2H3;3H2,1-2H3;4*1H4
InChIKeyUWMZGJUPDBYEQF-UHFFFAOYSA-N
XLogP5.86
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 158369844
[5-[(4-ethylphenyl)methyl]-2-oxo-1,3-dioxol-4-yl]methyl acetate
CID 71048131
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pyridin-2-yl carbonate
CID 56949258
phenyl acetate;hydroiodide
CID 172788123
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
azane;ethanol;mercury;phenyl acetate
CID 70517650
phenyl acetate;propan-1-ol
CID 70298210
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate?
The IUPAC name of 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate (CID 161213209) is 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate.
What is the SMILES notation for 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate?
The canonical SMILES for 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate is C.C.C.C.CC(=O)OCc1oc(=O)oc1C.CC(=O)Oc1ccccc1.CCc1oc(=O)oc1C.
What is the InChIKey of 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate?
The InChIKey is UWMZGJUPDBYEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H8O5.C6H8O3.4CH4/c1-7(9)10-8-5-3-2-4-6-8;1-4-6(3-10-5(2)8)12-7(9)11-4;1-3-5-4(2)8-6(7)9-5;;;;/h2-6H,1H3;3H2,1-2H3;3H2,1-2H3;4*1H4.
What are the key properties of 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate?
4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate has a molecular weight of 500.59 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate is sourced from PubChem (CID 161213209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).