1-(4-tert-butylphenyl)hex-5-en-1-one

C16H22O — CID 114974758

IUPAC1-(4-tert-butylphenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyQUBUTHSKPUFBGA-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.52
Rot. Bonds5

About 1-(4-tert-butylphenyl)hex-5-en-1-one

1-(4-tert-butylphenyl)hex-5-en-1-one (PubChem CID 114974758) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)hex-5-en-1-one
PubChem CID114974758
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-(4-tert-butylphenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyQUBUTHSKPUFBGA-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-tert-butylphenyl)hex-5-en-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)hex-5-en-1-one (CID 114974758) is 1-(4-tert-butylphenyl)hex-5-en-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)hex-5-en-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)hex-5-en-1-one is C=CCCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)hex-5-en-1-one?
The InChIKey is QUBUTHSKPUFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h5,9-12H,1,6-8H2,2-4H3.
What are the key properties of 1-(4-tert-butylphenyl)hex-5-en-1-one?
1-(4-tert-butylphenyl)hex-5-en-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)hex-5-en-1-one is sourced from PubChem (CID 114974758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).