2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate

C13H24O5 — CID 59991240

IUPAC2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCCC(C)=O
InChIInChI=1S/C13H24O5/c1-5-13(3,4)12(15)18-9-8-17-10-16-7-6-11(2)14/h5-10H2,1-4H3
InChIKeyVYVQMXWSGBVGQV-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.94
Rot. Bonds10

About 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate

2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 59991240) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
PubChem CID59991240
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCCC(C)=O
InChIInChI=1S/C13H24O5/c1-5-13(3,4)12(15)18-9-8-17-10-16-7-6-11(2)14/h5-10H2,1-4H3
InChIKeyVYVQMXWSGBVGQV-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.94
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'}

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Related Compounds

2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
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-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
CID 59853365
CID 59853365
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate (CID 59991240) is 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCOCCC(C)=O.
What is the InChIKey of 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is VYVQMXWSGBVGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-13(3,4)12(15)18-9-8-17-10-16-7-6-11(2)14/h5-10H2,1-4H3.
What are the key properties of 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate?
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 260.33 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).