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

C51H100 — CID 162269177

IUPAC1,2-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
SMILESC.C.C.C.C.CC(C)C1CCC(C(C)C)C1.CC(C)C1CCCC1C(C)C.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(C)C
InChIInChI=1S/2C12H18.2C11H22.5CH4/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)10-6-5-7-11(10)9(3)4;;;;;/h2*5-10H,1-4H3;2*8-11H,5-7H2,1-4H3;5*1H4
InChIKeyYFFGBIQCZJPCFA-UHFFFAOYSA-N
MW713.36 g/mol
LogP18.48
Rot. Bonds8

About 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

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 (PubChem CID 162269177) has the molecular formula C51H100 and a molecular weight of 713.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-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
PubChem CID162269177
Molecular FormulaC51H100
Molecular Weight713.36 g/mol
Exact Mass712.78
IUPAC Name1,2-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
SMILESC.C.C.C.C.CC(C)C1CCC(C(C)C)C1.CC(C)C1CCCC1C(C)C.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(C)C
InChIInChI=1S/2C12H18.2C11H22.5CH4/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)10-6-5-7-11(10)9(3)4;;;;;/h2*5-10H,1-4H3;2*8-11H,5-7H2,1-4H3;5*1H4
InChIKeyYFFGBIQCZJPCFA-UHFFFAOYSA-N
XLogP18.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.36
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.CC(C)C1CCC(C(C)C)C1.CC(C)C1CCCC1C(C)C.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(C)C.
What is the InChIKey of 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?
The InChIKey is YFFGBIQCZJPCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.2C11H22.5CH4/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)10-6-5-7-11(10)9(3)4;;;;;/h2*5-10H,1-4H3;2*8-11H,5-7H2,1-4H3;5*1H4.
What are the key properties of 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?
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 has a molecular weight of 713.36 g/mol, XLogP of 18.48, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162269177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).