prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate

C15H22O5 — CID 44543552

IUPACprop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CCC(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H22O5/c1-3-11-20-14(18)15(9-6-5-7-12(15)16)10-8-13(17)19-4-2/h3H,1,4-11H2,2H3
InChIKeyKHWXUEKXVRAFLP-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.19
Rot. Bonds7

About prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate

prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 44543552) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate
PubChem CID44543552
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameprop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CCC(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H22O5/c1-3-11-20-14(18)15(9-6-5-7-12(15)16)10-8-13(17)19-4-2/h3H,1,4-11H2,2H3
InChIKeyKHWXUEKXVRAFLP-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate (CID 44543552) is prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate is C=CCOC(=O)C1(CCC(=O)OCC)CCCCC1=O.
What is the InChIKey of prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is KHWXUEKXVRAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-11-20-14(18)15(9-6-5-7-12(15)16)10-8-13(17)19-4-2/h3H,1,4-11H2,2H3.
What are the key properties of prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate?
prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 44543552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).