(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile

C17H21NO — CID 172583892

IUPAC(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H21NO/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h5,8-11,15H,2-4,6-7,13H2,1H3/b14-10+
InChIKeySARHVEIDUHXROU-GXDHUFHOSA-N
MW255.36 g/mol
LogP4.57
Rot. Bonds4

About (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile

(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile (PubChem CID 172583892) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile
PubChem CID172583892
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H21NO/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h5,8-11,15H,2-4,6-7,13H2,1H3/b14-10+
InChIKeySARHVEIDUHXROU-GXDHUFHOSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile
CID 174135410
ethyl (E)-3-[3-(cyclohexylmethoxy)phenyl]prop-2-enoate
CID 58027574
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
1-butoxy-4-ethenyl-2-methoxybenzene;bis((Z)-3-(4-butoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-[4-(cyclohexylmethoxy)-3-methoxyphenyl]-2-methylprop-2-enenitrile);tetrakis((Z)-3-(4-heptoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);(Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile
CID 159096975
1-(cyclohexylmethoxy)-3-pent-1-en-2-ylbenzene
CID 69097333
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
(E)-1-[3-(cyclohexylmethoxy)phenyl]butylidenehydrazine
CID 87693183

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile (CID 172583892) is (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile is C/C(C#N)=C\c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile?
The InChIKey is SARHVEIDUHXROU-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H21NO/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h5,8-11,15H,2-4,6-7,13H2,1H3/b14-10+.
What are the key properties of (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile?
(E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile has a molecular weight of 255.36 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclohexylmethoxy)phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 172583892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).