propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate

C12H16O4 — CID 91393566

IUPACpropyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
SMILESCCCOC(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C12H16O4/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyIYXMOOPLPGGYLI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds4

About propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate

propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate (PubChem CID 91393566) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
PubChem CID91393566
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepropyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
SMILESCCCOC(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C12H16O4/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyIYXMOOPLPGGYLI-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The IUPAC name of propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate (CID 91393566) is propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The canonical SMILES for propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate is CCCOC(=O)C=CC1CCC(=O)C(=O)C1.
What is the InChIKey of propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The InChIKey is IYXMOOPLPGGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate is sourced from PubChem (CID 91393566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).