3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene

C21H28O — CID 58112663

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene
SMILESCOc1ccc(C)c(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C21H28O/c1-13(2)17-9-8-10-18(14(3)4)21(17)20-15(5)11-12-19(22-7)16(20)6/h8-14H,1-7H3
InChIKeyPFBCZKIXACQCSG-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.23
Rot. Bonds4

About 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene

3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene (PubChem CID 58112663) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene
PubChem CID58112663
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene
SMILESCOc1ccc(C)c(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C21H28O/c1-13(2)17-9-8-10-18(14(3)4)21(17)20-15(5)11-12-19(22-7)16(20)6/h8-14H,1-7H3
InChIKeyPFBCZKIXACQCSG-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene (CID 58112663) is 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene is COc1ccc(C)c(-c2c(C(C)C)cccc2C(C)C)c1C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene?
The InChIKey is PFBCZKIXACQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-13(2)17-9-8-10-18(14(3)4)21(17)20-15(5)11-12-19(22-7)16(20)6/h8-14H,1-7H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene?
3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene has a molecular weight of 296.45 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 58112663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).