1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene

C21H28O2 — CID 142305677

IUPAC1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
SMILESCc1ccc(OC(C)(C)CC(C)(C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O2/c1-16-7-11-18(12-8-16)22-20(3,4)15-21(5,6)23-19-13-9-17(2)10-14-19/h7-14H,15H2,1-6H3
InChIKeyVTNYXQCWVYRBSF-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.71
Rot. Bonds6

About 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene

1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene (PubChem CID 142305677) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
PubChem CID142305677
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
SMILESCc1ccc(OC(C)(C)CC(C)(C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O2/c1-16-7-11-18(12-8-16)22-20(3,4)15-21(5,6)23-19-13-9-17(2)10-14-19/h7-14H,15H2,1-6H3
InChIKeyVTNYXQCWVYRBSF-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene?
The IUPAC name of 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene (CID 142305677) is 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene.
What is the SMILES notation for 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene?
The canonical SMILES for 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene is Cc1ccc(OC(C)(C)CC(C)(C)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene?
The InChIKey is VTNYXQCWVYRBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-16-7-11-18(12-8-16)22-20(3,4)15-21(5,6)23-19-13-9-17(2)10-14-19/h7-14H,15H2,1-6H3.
What are the key properties of 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene?
1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene has a molecular weight of 312.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene is sourced from PubChem (CID 142305677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).