2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate

C12H22O5 — CID 134509528

IUPAC2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
SMILESCCCOCC(=O)OCCOCC(=O)C(C)C
InChIInChI=1S/C12H22O5/c1-4-5-15-9-12(14)17-7-6-16-8-11(13)10(2)3/h10H,4-9H2,1-3H3
InChIKeyXVNBPQDQTYAFNQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.20
Rot. Bonds10

About 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate

2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate (PubChem CID 134509528) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
PubChem CID134509528
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
SMILESCCCOCC(=O)OCCOCC(=O)C(C)C
InChIInChI=1S/C12H22O5/c1-4-5-15-9-12(14)17-7-6-16-8-11(13)10(2)3/h10H,4-9H2,1-3H3
InChIKeyXVNBPQDQTYAFNQ-UHFFFAOYSA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
butyl 2-(2-propoxyethoxy)acetate
CID 63684669
3-methyl-1-octoxybutan-2-one
CID 79395120
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
CID 163475456
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
2-[2-(2-ethoxyacetyl)oxyethoxy]ethyl 2-ethoxyacetate
CID 121008376
3-hydroxy-4-methyl-1-propoxypentan-2-one
CID 103455114
3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
CID 171053377
2-ethoxyethyl 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 175750178

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate?
The IUPAC name of 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate (CID 134509528) is 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate.
What is the SMILES notation for 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate?
The canonical SMILES for 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate is CCCOCC(=O)OCCOCC(=O)C(C)C.
What is the InChIKey of 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate?
The InChIKey is XVNBPQDQTYAFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-5-15-9-12(14)17-7-6-16-8-11(13)10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate?
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate has a molecular weight of 246.30 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate is sourced from PubChem (CID 134509528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).