1-tert-butyl-2-methyl-3-phenylbenzene

C17H20 — CID 58759488

IUPAC1-tert-butyl-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cccc1C(C)(C)C
InChIInChI=1S/C17H20/c1-13-15(14-9-6-5-7-10-14)11-8-12-16(13)17(2,3)4/h5-12H,1-4H3
InChIKeyZOMLMLNQHSRSQK-UHFFFAOYSA-N
MW224.35 g/mol
LogP4.96
Rot. Bonds1

About 1-tert-butyl-2-methyl-3-phenylbenzene

1-tert-butyl-2-methyl-3-phenylbenzene (PubChem CID 58759488) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-phenylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-phenylbenzene
PubChem CID58759488
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-tert-butyl-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cccc1C(C)(C)C
InChIInChI=1S/C17H20/c1-13-15(14-9-6-5-7-10-14)11-8-12-16(13)17(2,3)4/h5-12H,1-4H3
InChIKeyZOMLMLNQHSRSQK-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.96
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-methyl-3-phenylbenzene?
The IUPAC name of 1-tert-butyl-2-methyl-3-phenylbenzene (CID 58759488) is 1-tert-butyl-2-methyl-3-phenylbenzene.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-phenylbenzene?
The canonical SMILES for 1-tert-butyl-2-methyl-3-phenylbenzene is Cc1c(-c2ccccc2)cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-phenylbenzene?
The InChIKey is ZOMLMLNQHSRSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20/c1-13-15(14-9-6-5-7-10-14)11-8-12-16(13)17(2,3)4/h5-12H,1-4H3.
What are the key properties of 1-tert-butyl-2-methyl-3-phenylbenzene?
1-tert-butyl-2-methyl-3-phenylbenzene has a molecular weight of 224.35 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-phenylbenzene is sourced from PubChem (CID 58759488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).