1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene

C20H28O — CID 19103890

IUPAC1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene
SMILESCOc1c(C(C)(C)C)cc(C2=CCC=C2)cc1C(C)(C)C
InChIInChI=1S/C20H28O/c1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6/h8,10-13H,9H2,1-7H3
InChIKeyQRGMNMAAUPOSDT-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.63
Rot. Bonds2

About 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene

1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene (PubChem CID 19103890) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene
PubChem CID19103890
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene
SMILESCOc1c(C(C)(C)C)cc(C2=CCC=C2)cc1C(C)(C)C
InChIInChI=1S/C20H28O/c1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6/h8,10-13H,9H2,1-7H3
InChIKeyQRGMNMAAUPOSDT-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene?
The IUPAC name of 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene (CID 19103890) is 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene?
The canonical SMILES for 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene is COc1c(C(C)(C)C)cc(C2=CCC=C2)cc1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene?
The InChIKey is QRGMNMAAUPOSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6/h8,10-13H,9H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene?
1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene has a molecular weight of 284.44 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene is sourced from PubChem (CID 19103890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).