4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile

C17H23NO — CID 65456566

IUPAC4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C17H23NO/c1-11-5-12(2)7-16(6-11)19-17-13(3)8-15(10-18)9-14(17)4/h8-9,11-12,16H,5-7H2,1-4H3
InChIKeyDNORHDPDRSYMHD-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.38
Rot. Bonds2

About 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile

4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile (PubChem CID 65456566) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
PubChem CID65456566
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C17H23NO/c1-11-5-12(2)7-16(6-11)19-17-13(3)8-15(10-18)9-14(17)4/h8-9,11-12,16H,5-7H2,1-4H3
InChIKeyDNORHDPDRSYMHD-UHFFFAOYSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile (CID 65456566) is 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OC1CC(C)CC(C)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile?
The InChIKey is DNORHDPDRSYMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-11-5-12(2)7-16(6-11)19-17-13(3)8-15(10-18)9-14(17)4/h8-9,11-12,16H,5-7H2,1-4H3.
What are the key properties of 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile?
4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65456566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).