tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate

C13H26O3 — CID 139783309

IUPACtert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
SMILESCCOCC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-8-15-9-10(12(2,3)4)11(14)16-13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyZYYWIWNFOXAJDP-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate

tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate (PubChem CID 139783309) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
PubChem CID139783309
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nametert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
SMILESCCOCC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-8-15-9-10(12(2,3)4)11(14)16-13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyZYYWIWNFOXAJDP-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(ethoxymethyl)-6-methylheptanoate
CID 139783228
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048
tert-butyl 2-(2-iodopropan-2-yl)pentanoate
CID 88905157
tert-butyl (2R)-2-aminobutanoate
CID 13283520
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl N-[(1R)-2-ethoxy-1-(1-hydroxycyclopentyl)ethyl]carbamate
CID 156777891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate (CID 139783309) is tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate is CCOCC(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate?
The InChIKey is ZYYWIWNFOXAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-8-15-9-10(12(2,3)4)11(14)16-13(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate?
tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate has a molecular weight of 230.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 139783309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).