[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate

C21H27NO — CID 138527114

IUPAC[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate
SMILESCc1cc(C23CC(C)CC4CC2CC(C)(C4)C3)ccc1OC#N
InChIInChI=1S/C21H27NO/c1-14-6-16-8-18-11-20(3,10-16)12-21(18,9-14)17-4-5-19(23-13-22)15(2)7-17/h4-5,7,14,16,18H,6,8-12H2,1-3H3
InChIKeyDXRZQBCRMLFOLK-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.35
Rot. Bonds2

About [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate

[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate (PubChem CID 138527114) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate
PubChem CID138527114
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate
SMILESCc1cc(C23CC(C)CC4CC2CC(C)(C4)C3)ccc1OC#N
InChIInChI=1S/C21H27NO/c1-14-6-16-8-18-11-20(3,10-16)12-21(18,9-14)17-4-5-19(23-13-22)15(2)7-17/h4-5,7,14,16,18H,6,8-12H2,1-3H3
InChIKeyDXRZQBCRMLFOLK-UHFFFAOYSA-N
XLogP5.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate?
The IUPAC name of [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate (CID 138527114) is [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate.
What is the SMILES notation for [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate?
The canonical SMILES for [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate is Cc1cc(C23CC(C)CC4CC2CC(C)(C4)C3)ccc1OC#N.
What is the InChIKey of [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate?
The InChIKey is DXRZQBCRMLFOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-14-6-16-8-18-11-20(3,10-16)12-21(18,9-14)17-4-5-19(23-13-22)15(2)7-17/h4-5,7,14,16,18H,6,8-12H2,1-3H3.
What are the key properties of [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate?
[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate has a molecular weight of 309.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate is sourced from PubChem (CID 138527114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).