ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate

C16H20O4 — CID 117442405

IUPACethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(C)c1OCC1CC1
InChIInChI=1S/C16H20O4/c1-4-19-16(18)14(17)13-8-5-10(2)11(3)15(13)20-9-12-6-7-12/h5,8,12H,4,6-7,9H2,1-3H3
InChIKeyWGESLGNYRLYPOS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate

ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate (PubChem CID 117442405) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
PubChem CID117442405
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(C)c1OCC1CC1
InChIInChI=1S/C16H20O4/c1-4-19-16(18)14(17)13-8-5-10(2)11(3)15(13)20-9-12-6-7-12/h5,8,12H,4,6-7,9H2,1-3H3
InChIKeyWGESLGNYRLYPOS-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
CID 117497753
2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]ethanol
CID 117314647
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-amine
CID 84794783
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-ol
CID 117336720
O-[2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]ethyl]hydroxylamine
CID 117343414
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
CID 117373340
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate (CID 117442405) is ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C)c(C)c1OCC1CC1.
What is the InChIKey of ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate?
The InChIKey is WGESLGNYRLYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-16(18)14(17)13-8-5-10(2)11(3)15(13)20-9-12-6-7-12/h5,8,12H,4,6-7,9H2,1-3H3.
What are the key properties of ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate?
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate has a molecular weight of 276.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate is sourced from PubChem (CID 117442405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).