methyl 6-cyano-4,4-dimethylhexanoate

C10H17NO2 — CID 134916424

IUPACmethyl 6-cyano-4,4-dimethylhexanoate
SMILESCOC(=O)CCC(C)(C)CCC#N
InChIInChI=1S/C10H17NO2/c1-10(2,6-4-8-11)7-5-9(12)13-3/h4-7H2,1-3H3
InChIKeyNZZYFZVLNLOYLX-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.27
Rot. Bonds5

About methyl 6-cyano-4,4-dimethylhexanoate

methyl 6-cyano-4,4-dimethylhexanoate (PubChem CID 134916424) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 6-cyano-4,4-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-cyano-4,4-dimethylhexanoate
PubChem CID134916424
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 6-cyano-4,4-dimethylhexanoate
SMILESCOC(=O)CCC(C)(C)CCC#N
InChIInChI=1S/C10H17NO2/c1-10(2,6-4-8-11)7-5-9(12)13-3/h4-7H2,1-3H3
InChIKeyNZZYFZVLNLOYLX-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 16-cyanohexadecanoate
CID 86171484
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
methyl 10,10,10-trifluoro-9-hydroxy-4,4,7,7-tetramethyl-9-(trifluoromethyl)decanoate
CID 166671382
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-4,4-dimethylhexanoate?
The IUPAC name of methyl 6-cyano-4,4-dimethylhexanoate (CID 134916424) is methyl 6-cyano-4,4-dimethylhexanoate.
What is the SMILES notation for methyl 6-cyano-4,4-dimethylhexanoate?
The canonical SMILES for methyl 6-cyano-4,4-dimethylhexanoate is COC(=O)CCC(C)(C)CCC#N.
What is the InChIKey of methyl 6-cyano-4,4-dimethylhexanoate?
The InChIKey is NZZYFZVLNLOYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,6-4-8-11)7-5-9(12)13-3/h4-7H2,1-3H3.
What are the key properties of methyl 6-cyano-4,4-dimethylhexanoate?
methyl 6-cyano-4,4-dimethylhexanoate has a molecular weight of 183.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-4,4-dimethylhexanoate is sourced from PubChem (CID 134916424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).