1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene

C18H28O2 — CID 91187929

IUPAC1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene
SMILESCC(C)OCC=CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-15(2)19-12-7-6-8-13-20-17-11-9-10-16(14-17)18(3,4)5/h6-7,9-11,14-15H,8,12-13H2,1-5H3
InChIKeyZIYCHDORPPBLQE-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.73
Rot. Bonds7

About 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene

1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene (PubChem CID 91187929) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene
PubChem CID91187929
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene
SMILESCC(C)OCC=CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-15(2)19-12-7-6-8-13-20-17-11-9-10-16(14-17)18(3,4)5/h6-7,9-11,14-15H,8,12-13H2,1-5H3
InChIKeyZIYCHDORPPBLQE-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene?
The IUPAC name of 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene (CID 91187929) is 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene.
What is the SMILES notation for 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene?
The canonical SMILES for 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene is CC(C)OCC=CCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene?
The InChIKey is ZIYCHDORPPBLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-15(2)19-12-7-6-8-13-20-17-11-9-10-16(14-17)18(3,4)5/h6-7,9-11,14-15H,8,12-13H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene?
1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene has a molecular weight of 276.42 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-propan-2-yloxypent-3-enoxy)benzene is sourced from PubChem (CID 91187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).