1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one

C24H28O2 — CID 176716175

IUPAC1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C)cc1CC.C=CC(=O)c1ccccc1C(C)C
InChIInChI=1S/2C12H14O/c1-4-12(13)11-8-6-5-7-10(11)9(2)3;1-4-10-8-9(3)6-7-11(10)12(13)5-2/h4-9H,1H2,2-3H3;5-8H,2,4H2,1,3H3
InChIKeyURAKRKFAAKPILH-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.10
Rot. Bonds6

About 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one

1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 176716175) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID176716175
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C)cc1CC.C=CC(=O)c1ccccc1C(C)C
InChIInChI=1S/2C12H14O/c1-4-12(13)11-8-6-5-7-10(11)9(2)3;1-4-10-8-9(3)6-7-11(10)12(13)5-2/h4-9H,1H2,2-3H3;5-8H,2,4H2,1,3H3
InChIKeyURAKRKFAAKPILH-UHFFFAOYSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.10
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

prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
CID 174614301
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
2-ethyl-4-methylbenzoic acid
CID 19886963
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
benzoyloxycarbonyl 2-ethyl-4-methylbenzoate
CID 175113899
1-[1-(2-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 54132203
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
(2R)-3-(2,5-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100527362
4-methyl-2-propan-2-ylbenzoate
CID 23454400
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
CID 66794304
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one (CID 176716175) is 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(C)cc1CC.C=CC(=O)c1ccccc1C(C)C.
What is the InChIKey of 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is URAKRKFAAKPILH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O/c1-4-12(13)11-8-6-5-7-10(11)9(2)3;1-4-10-8-9(3)6-7-11(10)12(13)5-2/h4-9H,1H2,2-3H3;5-8H,2,4H2,1,3H3.
What are the key properties of 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one?
1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 348.49 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 176716175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).