2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile

C17H23NO2 — CID 46201103

IUPAC2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile
SMILESCOc1cc(C(C#N)CCC=C(C)C)c(OC)cc1C
InChIInChI=1S/C17H23NO2/c1-12(2)7-6-8-14(11-18)15-10-16(19-4)13(3)9-17(15)20-5/h7,9-10,14H,6,8H2,1-5H3
InChIKeyPLPVSWNFPITLKK-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.37
Rot. Bonds6

About 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile

2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile (PubChem CID 46201103) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile
PubChem CID46201103
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile
SMILESCOc1cc(C(C#N)CCC=C(C)C)c(OC)cc1C
InChIInChI=1S/C17H23NO2/c1-12(2)7-6-8-14(11-18)15-10-16(19-4)13(3)9-17(15)20-5/h7,9-10,14H,6,8H2,1-5H3
InChIKeyPLPVSWNFPITLKK-UHFFFAOYSA-N
XLogP4.37
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-(6-methylhept-5-en-2-yl)phenol
CID 10934350
(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909428
3-amino-3-(2,5-dimethoxy-4-methylphenyl)propanehydrazide
CID 116848790
3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile
CID 59062076
tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
CID 171820800
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279
2-[5-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-2-yl]butanenitrile
CID 116883139
2-(2,5-dimethoxy-4-methylphenyl)-2-(ethylamino)ethanol
CID 112512368

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile?
The IUPAC name of 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile (CID 46201103) is 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile.
What is the SMILES notation for 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile?
The canonical SMILES for 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile is COc1cc(C(C#N)CCC=C(C)C)c(OC)cc1C.
What is the InChIKey of 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile?
The InChIKey is PLPVSWNFPITLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)7-6-8-14(11-18)15-10-16(19-4)13(3)9-17(15)20-5/h7,9-10,14H,6,8H2,1-5H3.
What are the key properties of 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile?
2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile has a molecular weight of 273.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-methylphenyl)-6-methylhept-5-enenitrile is sourced from PubChem (CID 46201103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).