1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene

C49H73F — CID 176687411

IUPAC1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
SMILESC/C=C(\C)C(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.Cc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C13H20.C11H16.C9H11F.C9H12.C7H14/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5-7(4)6(2)3/h6-10H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;3-8H,1-2H3;5-6H,1-4H3/b;;;;7-5+
InChIKeyAHVSLBBDOFXQGA-RIJVZSDKSA-N
MW681.12 g/mol
LogP15.90
Rot. Bonds5

About 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene

1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene (PubChem CID 176687411) has the molecular formula C49H73F and a molecular weight of 681.12 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
PubChem CID176687411
Molecular FormulaC49H73F
Molecular Weight681.12 g/mol
Exact Mass680.57
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
SMILESC/C=C(\C)C(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.Cc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C13H20.C11H16.C9H11F.C9H12.C7H14/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5-7(4)6(2)3/h6-10H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;3-8H,1-2H3;5-6H,1-4H3/b;;;;7-5+
InChIKeyAHVSLBBDOFXQGA-RIJVZSDKSA-N
XLogP15.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene (CID 176687411) is 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene is C/C=C(\C)C(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.Cc1cc(C)cc(C(C)C)c1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene?
The InChIKey is AHVSLBBDOFXQGA-RIJVZSDKSA-N. The full InChI is InChI=1S/C13H20.C11H16.C9H11F.C9H12.C7H14/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5-7(4)6(2)3/h6-10H,1-5H3;5-8H,1-4H3;3-7H,1-2H3;3-8H,1-2H3;5-6H,1-4H3/b;;;;7-5+.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene?
1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene has a molecular weight of 681.12 g/mol, XLogP of 15.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;cumene;(E)-3,4-dimethylpent-2-ene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene is sourced from PubChem (CID 176687411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).