2-oxoethyl 2,2,5,5-tetramethylhexanoate

C12H22O3 — CID 178052308

IUPAC2-oxoethyl 2,2,5,5-tetramethylhexanoate
SMILESCC(C)(C)CCC(C)(C)C(=O)OCC=O
InChIInChI=1S/C12H22O3/c1-11(2,3)6-7-12(4,5)10(14)15-9-8-13/h8H,6-7,9H2,1-5H3
InChIKeyTZESBJAATCSKFY-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds5

About 2-oxoethyl 2,2,5,5-tetramethylhexanoate

2-oxoethyl 2,2,5,5-tetramethylhexanoate (PubChem CID 178052308) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-oxoethyl 2,2,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name2-oxoethyl 2,2,5,5-tetramethylhexanoate
PubChem CID178052308
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-oxoethyl 2,2,5,5-tetramethylhexanoate
SMILESCC(C)(C)CCC(C)(C)C(=O)OCC=O
InChIInChI=1S/C12H22O3/c1-11(2,3)6-7-12(4,5)10(14)15-9-8-13/h8H,6-7,9H2,1-5H3
InChIKeyTZESBJAATCSKFY-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524
ethane;2,2,5,5-tetramethylhexanamide
CID 178049677
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(5,5-dimethylhexan-2-yloxy)acetaldehyde
CID 91503820
methyl 2-oxoethyl carbonate
CID 20662885
2-oxoethyl 2-oxopropanoate
CID 87383810
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
ethyl 2-oxoethyl carbonate
CID 87169722
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2,2,5,5-tetramethylhexanoate?
The IUPAC name of 2-oxoethyl 2,2,5,5-tetramethylhexanoate (CID 178052308) is 2-oxoethyl 2,2,5,5-tetramethylhexanoate.
What is the SMILES notation for 2-oxoethyl 2,2,5,5-tetramethylhexanoate?
The canonical SMILES for 2-oxoethyl 2,2,5,5-tetramethylhexanoate is CC(C)(C)CCC(C)(C)C(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 2,2,5,5-tetramethylhexanoate?
The InChIKey is TZESBJAATCSKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)6-7-12(4,5)10(14)15-9-8-13/h8H,6-7,9H2,1-5H3.
What are the key properties of 2-oxoethyl 2,2,5,5-tetramethylhexanoate?
2-oxoethyl 2,2,5,5-tetramethylhexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2,2,5,5-tetramethylhexanoate is sourced from PubChem (CID 178052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).