methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

C13H14O4 — CID 134986725

IUPACmethyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOC(=O)C1(C(C)=O)Cc2ccc(OC)cc21
InChIInChI=1S/C13H14O4/c1-8(14)13(12(15)17-3)7-9-4-5-10(16-2)6-11(9)13/h4-6H,7H2,1-3H3
InChIKeyLWORAPBYVHBGDF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.25
Rot. Bonds3

About methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (PubChem CID 134986725) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
PubChem CID134986725
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOC(=O)C1(C(C)=O)Cc2ccc(OC)cc21
InChIInChI=1S/C13H14O4/c1-8(14)13(12(15)17-3)7-9-4-5-10(16-2)6-11(9)13/h4-6H,7H2,1-3H3
InChIKeyLWORAPBYVHBGDF-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
CID 79368968
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
CID 103354958
N-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetamide
CID 70556870
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
CID 2752718
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
methyl 2-(cyclopropylmethylamino)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 115510796
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-azetidine]
CID 124511846
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
CID 58591894
6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
CID 79374970

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The IUPAC name of methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (CID 134986725) is methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.
What is the SMILES notation for methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The canonical SMILES for methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is COC(=O)C1(C(C)=O)Cc2ccc(OC)cc21.
What is the InChIKey of methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The InChIKey is LWORAPBYVHBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(14)13(12(15)17-3)7-9-4-5-10(16-2)6-11(9)13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is sourced from PubChem (CID 134986725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).