1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C21H34O — CID 21137300

IUPAC1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC1CCC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34O/c1-16-7-11-18(12-8-16)22-19-13-9-17(10-14-19)21(5,6)15-20(2,3)4/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3
InChIKeyPNVKAZCUBGISPJ-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.36
Rot. Bonds4

About 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene

1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 21137300) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID21137300
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC1CCC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34O/c1-16-7-11-18(12-8-16)22-19-13-9-17(10-14-19)21(5,6)15-20(2,3)4/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3
InChIKeyPNVKAZCUBGISPJ-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 21137300) is 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CC1CCC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is PNVKAZCUBGISPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-16-7-11-18(12-8-16)22-19-13-9-17(10-14-19)21(5,6)15-20(2,3)4/h9-10,13-14,16,18H,7-8,11-12,15H2,1-6H3.
What are the key properties of 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 302.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)oxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 21137300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).