methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate

C13H14O4 — CID 53415150

IUPACmethyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C2=CCCC=C2)O1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h4,6-8H,3,5H2,1-2H3
InChIKeyIMQSNSYEJOVYRF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.68
Rot. Bonds2

About methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate

methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate (PubChem CID 53415150) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate
PubChem CID53415150
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C2=CCCC=C2)O1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h4,6-8H,3,5H2,1-2H3
InChIKeyIMQSNSYEJOVYRF-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate?
The IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate (CID 53415150) is methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate?
The canonical SMILES for methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate is COC(=O)C1=CC(=O)C(C)(C2=CCCC=C2)O1.
What is the InChIKey of methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate?
The InChIKey is IMQSNSYEJOVYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h4,6-8H,3,5H2,1-2H3.
What are the key properties of methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate?
methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexa-1,5-dien-1-yl-5-methyl-4-oxofuran-2-carboxylate is sourced from PubChem (CID 53415150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).