2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate

C12H22O5 — CID 59017070

IUPAC2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCC(C)=O
InChIInChI=1S/C12H22O5/c1-5-12(3,4)11(14)17-7-6-15-9-16-8-10(2)13/h5-9H2,1-4H3
InChIKeyHSHLFVZDCOIUCN-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.55
Rot. Bonds9

About 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate

2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 59017070) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
PubChem CID59017070
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCC(C)=O
InChIInChI=1S/C12H22O5/c1-5-12(3,4)11(14)17-7-6-15-9-16-8-10(2)13/h5-9H2,1-4H3
InChIKeyHSHLFVZDCOIUCN-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 59718257
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
2-(2-methoxybutoxy)ethyl 2,2-dimethylbutanoate
CID 177277329

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate (CID 59017070) is 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCOCC(C)=O.
What is the InChIKey of 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is HSHLFVZDCOIUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-12(3,4)11(14)17-7-6-15-9-16-8-10(2)13/h5-9H2,1-4H3.
What are the key properties of 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate?
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 246.30 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).