ethyl 3,3-dimethyl-2-propan-2-ylbutanoate

C11H22O2 — CID 523552

IUPACethyl 3,3-dimethyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-7-13-10(12)9(8(2)3)11(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRSBMHLDDEJRKMZ-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.87
Rot. Bonds3

About ethyl 3,3-dimethyl-2-propan-2-ylbutanoate

ethyl 3,3-dimethyl-2-propan-2-ylbutanoate (PubChem CID 523552) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-propan-2-ylbutanoate
PubChem CID523552
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl 3,3-dimethyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-7-13-10(12)9(8(2)3)11(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRSBMHLDDEJRKMZ-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3,3-dimethyl-2-propan-2-ylbutanoate 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

ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
CID 77110111
3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid
CID 146537904
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123269776
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62397972
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
ethyl acetate;bis(propan-2-ol)
CID 87186921
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-propan-2-ylbutanoate (CID 523552) is ethyl 3,3-dimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-propan-2-ylbutanoate?
The InChIKey is RSBMHLDDEJRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-7-13-10(12)9(8(2)3)11(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 3,3-dimethyl-2-propan-2-ylbutanoate?
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate has a molecular weight of 186.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 523552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).