1,4-ditert-butyl-2,3-dimethylnaphthalene

C20H28 — CID 163647560

IUPAC1,4-ditert-butyl-2,3-dimethylnaphthalene
SMILESCc1c(C)c(C(C)(C)C)c2ccccc2c1C(C)(C)C
InChIInChI=1S/C20H28/c1-13-14(2)18(20(6,7)8)16-12-10-9-11-15(16)17(13)19(3,4)5/h9-12H,1-8H3
InChIKeyDVTYRFRNRBPWPH-UHFFFAOYSA-N
MW268.44 g/mol
LogP6.05
Rot. Bonds

About 1,4-ditert-butyl-2,3-dimethylnaphthalene

1,4-ditert-butyl-2,3-dimethylnaphthalene (PubChem CID 163647560) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,3-dimethylnaphthalene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,3-dimethylnaphthalene
PubChem CID163647560
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1,4-ditert-butyl-2,3-dimethylnaphthalene
SMILESCc1c(C)c(C(C)(C)C)c2ccccc2c1C(C)(C)C
InChIInChI=1S/C20H28/c1-13-14(2)18(20(6,7)8)16-12-10-9-11-15(16)17(13)19(3,4)5/h9-12H,1-8H3
InChIKeyDVTYRFRNRBPWPH-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,3-dimethylnaphthalene?
The IUPAC name of 1,4-ditert-butyl-2,3-dimethylnaphthalene (CID 163647560) is 1,4-ditert-butyl-2,3-dimethylnaphthalene.
What is the SMILES notation for 1,4-ditert-butyl-2,3-dimethylnaphthalene?
The canonical SMILES for 1,4-ditert-butyl-2,3-dimethylnaphthalene is Cc1c(C)c(C(C)(C)C)c2ccccc2c1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2,3-dimethylnaphthalene?
The InChIKey is DVTYRFRNRBPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-13-14(2)18(20(6,7)8)16-12-10-9-11-15(16)17(13)19(3,4)5/h9-12H,1-8H3.
What are the key properties of 1,4-ditert-butyl-2,3-dimethylnaphthalene?
1,4-ditert-butyl-2,3-dimethylnaphthalene has a molecular weight of 268.44 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,3-dimethylnaphthalene is sourced from PubChem (CID 163647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).