4-methyl-3-(3-methylbut-3-enoxy)benzonitrile

C13H15NO — CID 104922613

IUPAC4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
SMILESC=C(C)CCOc1cc(C#N)ccc1C
InChIInChI=1S/C13H15NO/c1-10(2)6-7-15-13-8-12(9-14)5-4-11(13)3/h4-5,8H,1,6-7H2,2-3H3
InChIKeyPBNBYASLJPLQGP-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.21
Rot. Bonds4

About 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile

4-methyl-3-(3-methylbut-3-enoxy)benzonitrile (PubChem CID 104922613) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
PubChem CID104922613
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
SMILESC=C(C)CCOc1cc(C#N)ccc1C
InChIInChI=1S/C13H15NO/c1-10(2)6-7-15-13-8-12(9-14)5-4-11(13)3/h4-5,8H,1,6-7H2,2-3H3
InChIKeyPBNBYASLJPLQGP-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
N-(2-cyanoethyl)-3-(5-cyano-2-methylphenoxy)-N-methylpropanamide
CID 107658067
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
2-methyl-6-(3-methylbut-3-enoxy)pyridine-4-carbonitrile
CID 114766998

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile?
The IUPAC name of 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile (CID 104922613) is 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile.
What is the SMILES notation for 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile?
The canonical SMILES for 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile is C=C(C)CCOc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile?
The InChIKey is PBNBYASLJPLQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10(2)6-7-15-13-8-12(9-14)5-4-11(13)3/h4-5,8H,1,6-7H2,2-3H3.
What are the key properties of 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile?
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylbut-3-enoxy)benzonitrile is sourced from PubChem (CID 104922613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).