ethyl 2,2-diethyl-3,3-dimethylbutanoate

C12H24O2 — CID 523543

IUPACethyl 2,2-diethyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC)(CC)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-12(8-2,11(4,5)6)10(13)14-9-3/h7-9H2,1-6H3
InChIKeyPDIVLKNUSLZXIC-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2,2-diethyl-3,3-dimethylbutanoate

ethyl 2,2-diethyl-3,3-dimethylbutanoate (PubChem CID 523543) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethyl 2,2-diethyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-3,3-dimethylbutanoate
PubChem CID523543
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethyl 2,2-diethyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC)(CC)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-12(8-2,11(4,5)6)10(13)14-9-3/h7-9H2,1-6H3
InChIKeyPDIVLKNUSLZXIC-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2,2-diethyl-3,3-dimethylbutanoate (CID 523543) is ethyl 2,2-diethyl-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2,2-diethyl-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2,2-diethyl-3,3-dimethylbutanoate is CCOC(=O)C(CC)(CC)C(C)(C)C.
What is the InChIKey of ethyl 2,2-diethyl-3,3-dimethylbutanoate?
The InChIKey is PDIVLKNUSLZXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-7-12(8-2,11(4,5)6)10(13)14-9-3/h7-9H2,1-6H3.
What are the key properties of ethyl 2,2-diethyl-3,3-dimethylbutanoate?
ethyl 2,2-diethyl-3,3-dimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-3,3-dimethylbutanoate is sourced from PubChem (CID 523543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).