1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene

C22H32O — CID 139965187

IUPAC1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene
SMILESCOc1c(CCC2=C(C)C(C)=C(C)C2C)cccc1C(C)(C)C
InChIInChI=1S/C22H32O/c1-14-15(2)17(4)19(16(14)3)13-12-18-10-9-11-20(21(18)23-8)22(5,6)7/h9-11,16H,12-13H2,1-8H3
InChIKeyKPGPPYRNEALZBY-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.23
Rot. Bonds4

About 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene

1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene (PubChem CID 139965187) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene
PubChem CID139965187
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene
SMILESCOc1c(CCC2=C(C)C(C)=C(C)C2C)cccc1C(C)(C)C
InChIInChI=1S/C22H32O/c1-14-15(2)17(4)19(16(14)3)13-12-18-10-9-11-20(21(18)23-8)22(5,6)7/h9-11,16H,12-13H2,1-8H3
InChIKeyKPGPPYRNEALZBY-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The IUPAC name of 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene (CID 139965187) is 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene is COc1c(CCC2=C(C)C(C)=C(C)C2C)cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The InChIKey is KPGPPYRNEALZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-14-15(2)17(4)19(16(14)3)13-12-18-10-9-11-20(21(18)23-8)22(5,6)7/h9-11,16H,12-13H2,1-8H3.
What are the key properties of 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene has a molecular weight of 312.50 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-3-[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)ethyl]benzene is sourced from PubChem (CID 139965187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).