1-tert-butyl-2,3,4-trimethylbenzene

C13H20 — CID 19367867

IUPAC1-tert-butyl-2,3,4-trimethylbenzene
SMILESCc1ccc(C(C)(C)C)c(C)c1C
InChIInChI=1S/C13H20/c1-9-7-8-12(13(4,5)6)11(3)10(9)2/h7-8H,1-6H3
InChIKeyQSJCKCVLPAVNNM-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.91
Rot. Bonds

About 1-tert-butyl-2,3,4-trimethylbenzene

1-tert-butyl-2,3,4-trimethylbenzene (PubChem CID 19367867) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2,3,4-trimethylbenzene
PubChem CID19367867
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-tert-butyl-2,3,4-trimethylbenzene
SMILESCc1ccc(C(C)(C)C)c(C)c1C
InChIInChI=1S/C13H20/c1-9-7-8-12(13(4,5)6)11(3)10(9)2/h7-8H,1-6H3
InChIKeyQSJCKCVLPAVNNM-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4-trimethylbenzene?
The IUPAC name of 1-tert-butyl-2,3,4-trimethylbenzene (CID 19367867) is 1-tert-butyl-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-tert-butyl-2,3,4-trimethylbenzene?
The canonical SMILES for 1-tert-butyl-2,3,4-trimethylbenzene is Cc1ccc(C(C)(C)C)c(C)c1C.
What is the InChIKey of 1-tert-butyl-2,3,4-trimethylbenzene?
The InChIKey is QSJCKCVLPAVNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-9-7-8-12(13(4,5)6)11(3)10(9)2/h7-8H,1-6H3.
What are the key properties of 1-tert-butyl-2,3,4-trimethylbenzene?
1-tert-butyl-2,3,4-trimethylbenzene has a molecular weight of 176.30 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4-trimethylbenzene is sourced from PubChem (CID 19367867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).