2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene

C16H23ClO2 — CID 134887443

IUPAC2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene
SMILESCOc1ccc(OC/C=C(\C)CCl)c(C(C)(C)C)c1
InChIInChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-15-7-6-13(18-5)10-14(15)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+
InChIKeyPMIOSBXHOZWCOT-XYOKQWHBSA-N
MW282.81 g/mol
LogP4.56
Rot. Bonds5

About 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene

2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene (PubChem CID 134887443) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene
PubChem CID134887443
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene
SMILESCOc1ccc(OC/C=C(\C)CCl)c(C(C)(C)C)c1
InChIInChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-15-7-6-13(18-5)10-14(15)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+
InChIKeyPMIOSBXHOZWCOT-XYOKQWHBSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene?
The IUPAC name of 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene (CID 134887443) is 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene.
What is the SMILES notation for 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene?
The canonical SMILES for 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene is COc1ccc(OC/C=C(\C)CCl)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene?
The InChIKey is PMIOSBXHOZWCOT-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-15-7-6-13(18-5)10-14(15)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+.
What are the key properties of 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene?
2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene has a molecular weight of 282.81 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(E)-4-chloro-3-methylbut-2-enoxy]-4-methoxybenzene is sourced from PubChem (CID 134887443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).