ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate

C19H25NO3 — CID 54317549

IUPACethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C)(C)CCC(C#N)c1ccc(C)cc1C
InChIInChI=1S/C19H25NO3/c1-6-23-18(22)17(21)19(4,5)10-9-15(12-20)16-8-7-13(2)11-14(16)3/h7-8,11,15H,6,9-10H2,1-5H3
InChIKeySPHLWKOOMRYANT-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.85
Rot. Bonds7

About ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate

ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate (PubChem CID 54317549) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate
PubChem CID54317549
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C)(C)CCC(C#N)c1ccc(C)cc1C
InChIInChI=1S/C19H25NO3/c1-6-23-18(22)17(21)19(4,5)10-9-15(12-20)16-8-7-13(2)11-14(16)3/h7-8,11,15H,6,9-10H2,1-5H3
InChIKeySPHLWKOOMRYANT-UHFFFAOYSA-N
XLogP3.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2,4-dimethylphenyl)propanenitrile
CID 82503365
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
4-cyano-4-(2,4-dimethylphenyl)-N-prop-2-enylbutanamide
CID 112516514
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
2-(2,4-dimethylphenyl)-2-(ethylamino)acetamide
CID 60786894
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
ethyl 2-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetate
CID 55084921
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate?
The IUPAC name of ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate (CID 54317549) is ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate.
What is the SMILES notation for ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate?
The canonical SMILES for ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate is CCOC(=O)C(=O)C(C)(C)CCC(C#N)c1ccc(C)cc1C.
What is the InChIKey of ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate?
The InChIKey is SPHLWKOOMRYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-6-23-18(22)17(21)19(4,5)10-9-15(12-20)16-8-7-13(2)11-14(16)3/h7-8,11,15H,6,9-10H2,1-5H3.
What are the key properties of ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate?
ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate has a molecular weight of 315.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-6-(2,4-dimethylphenyl)-3,3-dimethyl-2-oxohexanoate is sourced from PubChem (CID 54317549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).