1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene

C17H24O — CID 50888521

IUPAC1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
SMILESC=CCOc1c(CC=C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H24O/c1-7-9-14-11-13(3)12-15(17(4,5)6)16(14)18-10-8-2/h7-8,11-12H,1-2,9-10H2,3-6H3
InChIKeyKVYHDCPBLFZQEH-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.59
Rot. Bonds5

About 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene

1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene (PubChem CID 50888521) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
PubChem CID50888521
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
SMILESC=CCOc1c(CC=C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H24O/c1-7-9-14-11-13(3)12-15(17(4,5)6)16(14)18-10-8-2/h7-8,11-12H,1-2,9-10H2,3-6H3
InChIKeyKVYHDCPBLFZQEH-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.59
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-2-prop-2-enoxy-3-prop-2-enylbenzene?
The IUPAC name of 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene (CID 50888521) is 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene.
What is the SMILES notation for 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene?
The canonical SMILES for 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene is C=CCOc1c(CC=C)cc(C)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene?
The InChIKey is KVYHDCPBLFZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-7-9-14-11-13(3)12-15(17(4,5)6)16(14)18-10-8-2/h7-8,11-12H,1-2,9-10H2,3-6H3.
What are the key properties of 1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene?
1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene has a molecular weight of 244.38 g/mol, XLogP of 4.59, 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-2-prop-2-enoxy-3-prop-2-enylbenzene is sourced from PubChem (CID 50888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).