1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane

C25H48 — CID 172608977

IUPAC1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane
SMILESCC.CC.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H36.2C2H6/c1-13(2)17-15(5)12-16(20(6,7)8)19(21(9,10)11)18(17)14(3)4;2*1-2/h12-14H,1-11H3;2*1-2H3
InChIKeyGKCCJXYCTHENNB-UHFFFAOYSA-N
MW348.66 g/mol
LogP8.89
Rot. Bonds2

About 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane

1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane (PubChem CID 172608977) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane.

Molecular Properties

Compound Name1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane
PubChem CID172608977
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Name1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane
SMILESCC.CC.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H36.2C2H6/c1-13(2)17-15(5)12-16(20(6,7)8)19(21(9,10)11)18(17)14(3)4;2*1-2/h12-14H,1-11H3;2*1-2H3
InChIKeyGKCCJXYCTHENNB-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.66
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane?
The IUPAC name of 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane (CID 172608977) is 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane.
What is the SMILES notation for 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane?
The canonical SMILES for 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane is CC.CC.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(C(C)C)c1C(C)C.
What is the InChIKey of 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane?
The InChIKey is GKCCJXYCTHENNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36.2C2H6/c1-13(2)17-15(5)12-16(20(6,7)8)19(21(9,10)11)18(17)14(3)4;2*1-2/h12-14H,1-11H3;2*1-2H3.
What are the key properties of 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane?
1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane has a molecular weight of 348.66 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane is sourced from PubChem (CID 172608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).