tert-butyl 3,3-diethoxypropanoate

C11H22O4 — CID 13066056

IUPACtert-butyl 3,3-diethoxypropanoate
SMILESCCOC(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C11H22O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyLRDPYMPHDKBQQJ-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.12
Rot. Bonds6

About tert-butyl 3,3-diethoxypropanoate

tert-butyl 3,3-diethoxypropanoate (PubChem CID 13066056) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is tert-butyl 3,3-diethoxypropanoate.

Molecular Properties

Compound Nametert-butyl 3,3-diethoxypropanoate
PubChem CID13066056
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nametert-butyl 3,3-diethoxypropanoate
SMILESCCOC(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C11H22O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyLRDPYMPHDKBQQJ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 121340278
3,3-diethoxypropanoyl chloride
CID 86719470
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diethoxypropanoate?
The IUPAC name of tert-butyl 3,3-diethoxypropanoate (CID 13066056) is tert-butyl 3,3-diethoxypropanoate.
What is the SMILES notation for tert-butyl 3,3-diethoxypropanoate?
The canonical SMILES for tert-butyl 3,3-diethoxypropanoate is CCOC(CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 3,3-diethoxypropanoate?
The InChIKey is LRDPYMPHDKBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3,3-diethoxypropanoate?
tert-butyl 3,3-diethoxypropanoate has a molecular weight of 218.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diethoxypropanoate is sourced from PubChem (CID 13066056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).