ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate

C12H20O6 — CID 175506846

IUPACethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(OC(C)=O)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C12H20O6/c1-7-16-10(15)12(11(4,5)6,17-8(2)13)18-9(3)14/h7H2,1-6H3
InChIKeyFPZPRMNXFTXQAE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate

ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate (PubChem CID 175506846) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
PubChem CID175506846
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(OC(C)=O)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C12H20O6/c1-7-16-10(15)12(11(4,5)6,17-8(2)13)18-9(3)14/h7H2,1-6H3
InChIKeyFPZPRMNXFTXQAE-UHFFFAOYSA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2-ethoxy-3,3-dimethyl-2-trimethylsilyloxybutanoate
CID 71328885
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2-methyl-2-(2-methyl-3-oxobutan-2-yl)sulfanylpropanoate
CID 15650163
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate (CID 175506846) is ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate is CCOC(=O)C(OC(C)=O)(OC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate?
The InChIKey is FPZPRMNXFTXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-7-16-10(15)12(11(4,5)6,17-8(2)13)18-9(3)14/h7H2,1-6H3.
What are the key properties of ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate?
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate is sourced from PubChem (CID 175506846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).