bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene

C21H24 — CID 18448215

IUPACbis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene
SMILESCC1=CCC(C(C2=C(C)C(C)=CC2)c2ccccc2)=C1C
InChIInChI=1S/C21H24/c1-14-10-12-19(16(14)3)21(18-8-6-5-7-9-18)20-13-11-15(2)17(20)4/h5-11,21H,12-13H2,1-4H3
InChIKeyATYWINMLIJFYST-UHFFFAOYSA-N
MW276.42 g/mol
LogP6.10
Rot. Bonds3

About bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene

bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene (PubChem CID 18448215) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene.

Molecular Properties

Compound Namebis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene
PubChem CID18448215
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Namebis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene
SMILESCC1=CCC(C(C2=C(C)C(C)=CC2)c2ccccc2)=C1C
InChIInChI=1S/C21H24/c1-14-10-12-19(16(14)3)21(18-8-6-5-7-9-18)20-13-11-15(2)17(20)4/h5-11,21H,12-13H2,1-4H3
InChIKeyATYWINMLIJFYST-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene?
The IUPAC name of bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene (CID 18448215) is bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene.
What is the SMILES notation for bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene?
The canonical SMILES for bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene is CC1=CCC(C(C2=C(C)C(C)=CC2)c2ccccc2)=C1C.
What is the InChIKey of bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene?
The InChIKey is ATYWINMLIJFYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-14-10-12-19(16(14)3)21(18-8-6-5-7-9-18)20-13-11-15(2)17(20)4/h5-11,21H,12-13H2,1-4H3.
What are the key properties of bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene?
bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene has a molecular weight of 276.42 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylcyclopenta-1,3-dien-1-yl)methylbenzene is sourced from PubChem (CID 18448215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).