methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate

C12H16O4 — CID 22392051

IUPACmethyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate
SMILESCCCOC(C(=O)OC)C(=O)C1=CCC=C1
InChIInChI=1S/C12H16O4/c1-3-8-16-11(12(14)15-2)10(13)9-6-4-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyYFZGBCLOKDUVAK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds6

About methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate

methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate (PubChem CID 22392051) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate.

Molecular Properties

Compound Namemethyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate
PubChem CID22392051
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate
SMILESCCCOC(C(=O)OC)C(=O)C1=CCC=C1
InChIInChI=1S/C12H16O4/c1-3-8-16-11(12(14)15-2)10(13)9-6-4-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3
InChIKeyYFZGBCLOKDUVAK-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate?
The IUPAC name of methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate (CID 22392051) is methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate.
What is the SMILES notation for methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate?
The canonical SMILES for methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate is CCCOC(C(=O)OC)C(=O)C1=CCC=C1.
What is the InChIKey of methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate?
The InChIKey is YFZGBCLOKDUVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-8-16-11(12(14)15-2)10(13)9-6-4-5-7-9/h4,6-7,11H,3,5,8H2,1-2H3.
What are the key properties of methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate?
methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate has a molecular weight of 224.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopenta-1,4-dien-1-yl-3-oxo-2-propoxypropanoate is sourced from PubChem (CID 22392051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).