3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one

C12H14O2 — CID 76951491

IUPAC3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
SMILESCCOC=CC(=O)c1ccccc1C
InChIInChI=1S/C12H14O2/c1-3-14-9-8-12(13)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3
InChIKeyKWYJQPSRVZWCBE-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds4

About 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one

3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 76951491) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID76951491
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
SMILESCCOC=CC(=O)c1ccccc1C
InChIInChI=1S/C12H14O2/c1-3-14-9-8-12(13)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3
InChIKeyKWYJQPSRVZWCBE-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)hex-2-en-1-one
CID 66890387
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one (CID 76951491) is 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one is CCOC=CC(=O)c1ccccc1C.
What is the InChIKey of 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is KWYJQPSRVZWCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-14-9-8-12(13)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one?
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76951491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).