ethyl 2,2-dimethylbutanoate

C8H15O2+ — CID 20744002

IUPACethyl 2,2-dimethylbutanoate
SMILES[CH2+]COC(=O)C(C)(C)CC
InChIInChI=1S/C8H15O2/c1-5-8(3,4)7(9)10-6-2/h2,5-6H2,1,3-4H3/q+1
InChIKeyLXSAFSJQVGTRNX-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2,2-dimethylbutanoate

ethyl 2,2-dimethylbutanoate (PubChem CID 20744002) has the molecular formula C8H15O2+ and a molecular weight of 143.21 g/mol. Its IUPAC name is ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethylbutanoate
PubChem CID20744002
Molecular FormulaC8H15O2+
Molecular Weight143.21 g/mol
Exact Mass143.11
IUPAC Nameethyl 2,2-dimethylbutanoate
SMILES[CH2+]COC(=O)C(C)(C)CC
InChIInChI=1S/C8H15O2/c1-5-8(3,4)7(9)10-6-2/h2,5-6H2,1,3-4H3/q+1
InChIKeyLXSAFSJQVGTRNX-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2,2-dimethylbutanoate 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

iodomethyl 2,2-dimethylbutanoate
CID 14459667
ethyl 2-amino-2-methylpropanoate
CID 153428588
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
2,2-dimethylbutaneperoxoate
CID 171460044
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylbutanoate?
The IUPAC name of ethyl 2,2-dimethylbutanoate (CID 20744002) is ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 2,2-dimethylbutanoate?
The canonical SMILES for ethyl 2,2-dimethylbutanoate is [CH2+]COC(=O)C(C)(C)CC.
What is the InChIKey of ethyl 2,2-dimethylbutanoate?
The InChIKey is LXSAFSJQVGTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2/c1-5-8(3,4)7(9)10-6-2/h2,5-6H2,1,3-4H3/q+1.
What are the key properties of ethyl 2,2-dimethylbutanoate?
ethyl 2,2-dimethylbutanoate has a molecular weight of 143.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20744002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).