4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one

C35H72O13 — CID 157199121

IUPAC4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
SMILESCCC(=O)COC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O.COC.COC.COC(C)=O
InChIInChI=1S/C13H24O4.C11H22O3.C4H8O2.C3H6O2.2C2H6O/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14;1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5;1-3(4)5-2;2*1-3-2/h7-9H2,1-6H3;7-8H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H3
InChIKeyAQPCQTMNJJTROU-UHFFFAOYSA-N
MW700.95 g/mol
LogP6.30
Rot. Bonds15

About 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one

4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one (PubChem CID 157199121) has the molecular formula C35H72O13 and a molecular weight of 700.95 g/mol. Its IUPAC name is 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one.

Molecular Properties

Compound Name4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
PubChem CID157199121
Molecular FormulaC35H72O13
Molecular Weight700.95 g/mol
Exact Mass700.50
IUPAC Name4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
SMILESCCC(=O)COC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O.COC.COC.COC(C)=O
InChIInChI=1S/C13H24O4.C11H22O3.C4H8O2.C3H6O2.2C2H6O/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14;1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5;1-3(4)5-2;2*1-3-2/h7-9H2,1-6H3;7-8H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H3
InChIKeyAQPCQTMNJJTROU-UHFFFAOYSA-N
XLogP6.30
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one with MolForge

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Related Compounds

4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate
CID 91125744
ethyl acetate;4-hydroxy-4-methylpentan-2-one
CID 121334075
bis(butan-2-one);ethyl acetate
CID 162133586
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
CID 159786523
ethoxyethane;ethyl acetate
CID 87087849
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The IUPAC name of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one (CID 157199121) is 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one.
What is the SMILES notation for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The canonical SMILES for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one is CCC(=O)COC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)(C)OC(C)(C)CC(C)=O.CCOC(C)=O.COC.COC.COC(C)=O.
What is the InChIKey of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The InChIKey is AQPCQTMNJJTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C11H22O3.C4H8O2.C3H6O2.2C2H6O/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14;1-7-13-11(5,6)14-10(3,4)8-9(2)12;1-3-6-4(2)5;1-3(4)5-2;2*1-3-2/h7-9H2,1-6H3;7-8H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H3.
What are the key properties of 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one has a molecular weight of 700.95 g/mol, XLogP of 6.30, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxypropan-2-yloxy)-4-methylpentan-2-one;ethyl acetate;methoxymethane;methyl acetate;4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one is sourced from PubChem (CID 157199121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).