(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one

C15H20O — CID 13085019

IUPAC(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C\c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H20O/c1-9-7-10(2)13(5)15(12(9)4)8-11(3)14(6)16/h7-8H,1-6H3/b11-8-
InChIKeyZWOYNNDTPXCKRF-FLIBITNWSA-N
MW216.32 g/mol
LogP3.91
Rot. Bonds2

About (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one

(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one (PubChem CID 13085019) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one
PubChem CID13085019
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C)=C\c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H20O/c1-9-7-10(2)13(5)15(12(9)4)8-11(3)14(6)16/h7-8H,1-6H3/b11-8-
InChIKeyZWOYNNDTPXCKRF-FLIBITNWSA-N
XLogP3.91
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 ≤ 53.91
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)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one (CID 13085019) is (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one is CC(=O)/C(C)=C\c1c(C)c(C)cc(C)c1C.
What is the InChIKey of (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one?
The InChIKey is ZWOYNNDTPXCKRF-FLIBITNWSA-N. The full InChI is InChI=1S/C15H20O/c1-9-7-10(2)13(5)15(12(9)4)8-11(3)14(6)16/h7-8H,1-6H3/b11-8-.
What are the key properties of (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one?
(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one is sourced from PubChem (CID 13085019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).