1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene

C23H32O — CID 18347303

IUPAC1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C(C)(C)C)cc(C)cc1C(C)(C)C1=CCC(C)=C1
InChIInChI=1S/C23H32O/c1-9-12-24-21-19(22(4,5)6)14-17(3)15-20(21)23(7,8)18-11-10-16(2)13-18/h9,11,13-15H,1,10,12H2,2-8H3
InChIKeyZXEGWIBIEQZDLL-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.41
Rot. Bonds5

About 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene

1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene (PubChem CID 18347303) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene
PubChem CID18347303
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Name1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C(C)(C)C)cc(C)cc1C(C)(C)C1=CCC(C)=C1
InChIInChI=1S/C23H32O/c1-9-12-24-21-19(22(4,5)6)14-17(3)15-20(21)23(7,8)18-11-10-16(2)13-18/h9,11,13-15H,1,10,12H2,2-8H3
InChIKeyZXEGWIBIEQZDLL-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene?
The IUPAC name of 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene (CID 18347303) is 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene?
The canonical SMILES for 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene is C=CCOc1c(C(C)(C)C)cc(C)cc1C(C)(C)C1=CCC(C)=C1.
What is the InChIKey of 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene?
The InChIKey is ZXEGWIBIEQZDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-9-12-24-21-19(22(4,5)6)14-17(3)15-20(21)23(7,8)18-11-10-16(2)13-18/h9,11,13-15H,1,10,12H2,2-8H3.
What are the key properties of 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene?
1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene has a molecular weight of 324.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-prop-2-enoxybenzene is sourced from PubChem (CID 18347303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).