methyl 2-cyano-5,5-dimethyl-4-oxohexanoate

C10H15NO3 — CID 59345805

IUPACmethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)C(C#N)CC(=O)C(C)(C)C
InChIInChI=1S/C10H15NO3/c1-10(2,3)8(12)5-7(6-11)9(13)14-4/h7H,5H2,1-4H3
InChIKeyUSNXWMHOTSOIHV-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-cyano-5,5-dimethyl-4-oxohexanoate

methyl 2-cyano-5,5-dimethyl-4-oxohexanoate (PubChem CID 59345805) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 2-cyano-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
PubChem CID59345805
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)C(C#N)CC(=O)C(C)(C)C
InChIInChI=1S/C10H15NO3/c1-10(2,3)8(12)5-7(6-11)9(13)14-4/h7H,5H2,1-4H3
InChIKeyUSNXWMHOTSOIHV-UHFFFAOYSA-N
XLogP1.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
methyl 2-cyano-3-methoxypropanoate
CID 88578090
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
methyl 5-bromo-2-cyanopentanoate
CID 101369397
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224
1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
CID 102283525
methyl 2-cyanohept-6-ynoate
CID 15179027
methyl 2-cyano-6-methylideneoct-7-ynoate
CID 11263988
methyl 2,2-dicyanoacetate
CID 10931428
methyl 2-cyanohept-6-enoate
CID 15363749

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl 2-cyano-5,5-dimethyl-4-oxohexanoate (CID 59345805) is methyl 2-cyano-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl 2-cyano-5,5-dimethyl-4-oxohexanoate is COC(=O)C(C#N)CC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The InChIKey is USNXWMHOTSOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,3)8(12)5-7(6-11)9(13)14-4/h7H,5H2,1-4H3.
What are the key properties of methyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate has a molecular weight of 197.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 59345805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).