2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one

C14H18O — CID 82282536

IUPAC2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H18O/c1-8(2)14(15)13-11(5)9(3)7-10(4)12(13)6/h7H,1H2,2-6H3
InChIKeyFXQUOIMSEPFCSX-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.68
Rot. Bonds2

About 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one

2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one (PubChem CID 82282536) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
PubChem CID82282536
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H18O/c1-8(2)14(15)13-11(5)9(3)7-10(4)12(13)6/h7H,1H2,2-6H3
InChIKeyFXQUOIMSEPFCSX-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.68
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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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
CID 130137103
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
CID 114329703
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
ethane;1,2,3,5-tetramethyl-4-prop-1-en-2-ylbenzene
CID 142349539
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781002
formaldehyde;1,2,3,4,5-pentamethylbenzene
CID 162197138
ethane;2-methylprop-1-ene;1,2,4,5-tetramethylbenzene
CID 166473604
N-butan-2-yl-2-oxo-2-(2,3,5,6-tetramethylphenyl)acetamide
CID 82121773
2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 146008012
3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one (CID 82282536) is 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one is C=C(C)C(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one?
The InChIKey is FXQUOIMSEPFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-8(2)14(15)13-11(5)9(3)7-10(4)12(13)6/h7H,1H2,2-6H3.
What are the key properties of 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one?
2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 82282536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).