[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate

C9H16O4 — CID 172549868

IUPAC[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(C)(C)COCC=O
InChIInChI=1S/C9H16O4/c1-4-8(11)13-9(2,3)7-12-6-5-10/h5H,4,6-7H2,1-3H3
InChIKeyVXXNAGGTAATOMW-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds6

About [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate

[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate (PubChem CID 172549868) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate
PubChem CID172549868
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(C)(C)COCC=O
InChIInChI=1S/C9H16O4/c1-4-8(11)13-9(2,3)7-12-6-5-10/h5H,4,6-7H2,1-3H3
InChIKeyVXXNAGGTAATOMW-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-oxoethoxy)acetate
CID 170899308
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
2-[2-[2-(2-amino-2-methylpropoxy)propan-2-yl]-4-methoxy-2,4-dimethylpentoxy]acetaldehyde
CID 172605822
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
CID 90134163
2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetaldehyde
CID 167072159
2-fluorobutan-2-yl propanoate
CID 158975712
[2-hydroxy-1-[2-(2-hydroxyethoxy)ethoxy]propan-2-yl] propanoate
CID 139750377
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
1,1-dihydroxypropyl propanoate
CID 140990994
2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
CID 58639758

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate?
The IUPAC name of [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate (CID 172549868) is [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate.
What is the SMILES notation for [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate?
The canonical SMILES for [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate is CCC(=O)OC(C)(C)COCC=O.
What is the InChIKey of [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate?
The InChIKey is VXXNAGGTAATOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-8(11)13-9(2,3)7-12-6-5-10/h5H,4,6-7H2,1-3H3.
What are the key properties of [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate?
[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate is sourced from PubChem (CID 172549868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).