methyl 3-cyano-5-methylhex-3-enoate

C9H13NO2 — CID 86590216

IUPACmethyl 3-cyano-5-methylhex-3-enoate
SMILESCOC(=O)CC(C#N)=CC(C)C
InChIInChI=1S/C9H13NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h4,7H,5H2,1-3H3
InChIKeyMMSQMDXHUFANGO-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds3

About methyl 3-cyano-5-methylhex-3-enoate

methyl 3-cyano-5-methylhex-3-enoate (PubChem CID 86590216) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 3-cyano-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-methylhex-3-enoate
PubChem CID86590216
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 3-cyano-5-methylhex-3-enoate
SMILESCOC(=O)CC(C#N)=CC(C)C
InChIInChI=1S/C9H13NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h4,7H,5H2,1-3H3
InChIKeyMMSQMDXHUFANGO-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;tert-butyl 3-cyano-5-methylhex-3-enoate
CID 173210410
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
CID 21353127
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate
CID 146598280
methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
CID 87999217
methyl 4-cyano-3-methylbutanoate
CID 83479099
(E)-4-methyl-2-propanoylpent-2-enenitrile
CID 134386324
dimethyl 3-cyanopentanedioate
CID 14911868
CID 87726616
CID 87726616
CID 172760784
CID 172760784
methyl (Z)-5-methylhex-3-enoate
CID 117268010

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-methylhex-3-enoate?
The IUPAC name of methyl 3-cyano-5-methylhex-3-enoate (CID 86590216) is methyl 3-cyano-5-methylhex-3-enoate.
What is the SMILES notation for methyl 3-cyano-5-methylhex-3-enoate?
The canonical SMILES for methyl 3-cyano-5-methylhex-3-enoate is COC(=O)CC(C#N)=CC(C)C.
What is the InChIKey of methyl 3-cyano-5-methylhex-3-enoate?
The InChIKey is MMSQMDXHUFANGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h4,7H,5H2,1-3H3.
What are the key properties of methyl 3-cyano-5-methylhex-3-enoate?
methyl 3-cyano-5-methylhex-3-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-methylhex-3-enoate is sourced from PubChem (CID 86590216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).