4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one

C13H16O2 — CID 91563574

IUPAC4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
SMILESCOc1ccc(C)c(C=C(C)C(C)=O)c1
InChIInChI=1S/C13H16O2/c1-9-5-6-13(15-4)8-12(9)7-10(2)11(3)14/h5-8H,1-4H3
InChIKeyYEYWJMAUXVDYCO-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds3

About 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one

4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one (PubChem CID 91563574) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
PubChem CID91563574
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
SMILESCOc1ccc(C)c(C=C(C)C(C)=O)c1
InChIInChI=1S/C13H16O2/c1-9-5-6-13(15-4)8-12(9)7-10(2)11(3)14/h5-8H,1-4H3
InChIKeyYEYWJMAUXVDYCO-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
4-methoxy-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 89049645
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
CID 170497358
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
N-(5-methoxy-2-methylphenyl)-3-methylbut-2-enamide
CID 123241915
3-(5-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802996

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one (CID 91563574) is 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one is COc1ccc(C)c(C=C(C)C(C)=O)c1.
What is the InChIKey of 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one?
The InChIKey is YEYWJMAUXVDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-5-6-13(15-4)8-12(9)7-10(2)11(3)14/h5-8H,1-4H3.
What are the key properties of 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one?
4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one has a molecular weight of 204.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 91563574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).