[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane

C49H80 — CID 158923341

IUPAC[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane
SMILESCC(C)(C)CC1CC1.C[C@H](CC(C)(C)C)c1ccccc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/2C14H22.C13H20.C8H16/c2*1-11-6-8-13(9-7-11)12(2)10-14(3,4)5;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-8(2,3)6-7-4-5-7/h2*6-9,12H,10H2,1-5H3;5-9,11H,10H2,1-4H3;7H,4-6H2,1-3H3/t2*12-;11-;/m111./s1
InChIKeyJICSCILIGOCGRK-XDSSLLSYSA-N
MW669.18 g/mol
LogP16.13
Rot. Bonds7

About [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane

[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane (PubChem CID 158923341) has the molecular formula C49H80 and a molecular weight of 669.18 g/mol. Its IUPAC name is [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane.

Molecular Properties

Compound Name[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane
PubChem CID158923341
Molecular FormulaC49H80
Molecular Weight669.18 g/mol
Exact Mass668.63
IUPAC Name[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane
SMILESCC(C)(C)CC1CC1.C[C@H](CC(C)(C)C)c1ccccc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/2C14H22.C13H20.C8H16/c2*1-11-6-8-13(9-7-11)12(2)10-14(3,4)5;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-8(2,3)6-7-4-5-7/h2*6-9,12H,10H2,1-5H3;5-9,11H,10H2,1-4H3;7H,4-6H2,1-3H3/t2*12-;11-;/m111./s1
InChIKeyJICSCILIGOCGRK-XDSSLLSYSA-N
XLogP16.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane?
The IUPAC name of [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane (CID 158923341) is [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane.
What is the SMILES notation for [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane?
The canonical SMILES for [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane is CC(C)(C)CC1CC1.C[C@H](CC(C)(C)C)c1ccccc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1.Cc1ccc([C@H](C)CC(C)(C)C)cc1.
What is the InChIKey of [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane?
The InChIKey is JICSCILIGOCGRK-XDSSLLSYSA-N. The full InChI is InChI=1S/2C14H22.C13H20.C8H16/c2*1-11-6-8-13(9-7-11)12(2)10-14(3,4)5;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-8(2,3)6-7-4-5-7/h2*6-9,12H,10H2,1-5H3;5-9,11H,10H2,1-4H3;7H,4-6H2,1-3H3/t2*12-;11-;/m111./s1.
What are the key properties of [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane?
[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane has a molecular weight of 669.18 g/mol, XLogP of 16.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane is sourced from PubChem (CID 158923341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).