ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate

C12H22O4 — CID 134868886

IUPACethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-7-16-10(14)12(6,15)8(2)9(13)11(3,4)5/h8,15H,7H2,1-6H3
InChIKeyVBAURDRLZPROOT-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.55
Rot. Bonds4

About ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate

ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate (PubChem CID 134868886) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate
PubChem CID134868886
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-7-16-10(14)12(6,15)8(2)9(13)11(3,4)5/h8,15H,7H2,1-6H3
InChIKeyVBAURDRLZPROOT-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate (CID 134868886) is ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate is CCOC(=O)C(C)(O)C(C)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate?
The InChIKey is VBAURDRLZPROOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-16-10(14)12(6,15)8(2)9(13)11(3,4)5/h8,15H,7H2,1-6H3.
What are the key properties of ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate?
ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate has a molecular weight of 230.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2,3,5,5-tetramethyl-4-oxohexanoate is sourced from PubChem (CID 134868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).