1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane

C21H36 — CID 158171607

IUPAC1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane
SMILESCC(C)C1CC1C(C)C.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C12H18.C9H18/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)8-5-9(8)7(3)4/h5-10H,1-4H3;6-9H,5H2,1-4H3
InChIKeyFXNCLKRJUVUEMZ-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.87
Rot. Bonds4

About 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane

1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane (PubChem CID 158171607) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane
PubChem CID158171607
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane
SMILESCC(C)C1CC1C(C)C.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C12H18.C9H18/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)8-5-9(8)7(3)4/h5-10H,1-4H3;6-9H,5H2,1-4H3
InChIKeyFXNCLKRJUVUEMZ-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopentane;1,3-di(propan-2-yl)cyclopentane;methane
CID 162269177
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
2-methyl-1-(3-propan-2-ylphenyl)propan-1-ol
CID 22486943
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
1,3-di(propan-2-yl)benzene;2,6-di(propan-2-yl)pyridine
CID 158378690
(1S,2S)-1-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 130804056
(S)-cyclohexyl-(3-propan-2-ylphenyl)methanamine
CID 171231604
(R)-cyclobutyl-(3-propan-2-ylphenyl)methanamine;hydrochloride
CID 171211996
1-propan-2-yl-3-(3-propan-2-ylcyclohexyl)benzene
CID 174725308
3-propan-2-ylphenolate
CID 101030156
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane?
The IUPAC name of 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane (CID 158171607) is 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane is CC(C)C1CC1C(C)C.CC(C)c1cccc(C(C)C)c1.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane?
The InChIKey is FXNCLKRJUVUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C9H18/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)8-5-9(8)7(3)4/h5-10H,1-4H3;6-9H,5H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane?
1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane has a molecular weight of 288.52 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane is sourced from PubChem (CID 158171607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).