(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one

C15H20O — CID 22813555

IUPAC(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-11(12(2)16)10-13-6-8-14(9-7-13)15(3,4)5/h6-10H,1-5H3/b11-10-
InChIKeyUFYSMCHWBDOKFU-KHPPLWFESA-N
MW216.32 g/mol
LogP3.98
Rot. Bonds2

About (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one

(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one (PubChem CID 22813555) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
PubChem CID22813555
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-11(12(2)16)10-13-6-8-14(9-7-13)15(3,4)5/h6-10H,1-5H3/b11-10-
InChIKeyUFYSMCHWBDOKFU-KHPPLWFESA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one (CID 22813555) is (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C\c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one?
The InChIKey is UFYSMCHWBDOKFU-KHPPLWFESA-N. The full InChI is InChI=1S/C15H20O/c1-11(12(2)16)10-13-6-8-14(9-7-13)15(3,4)5/h6-10H,1-5H3/b11-10-.
What are the key properties of (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one?
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 22813555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).