(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate

C13H16O3 — CID 140773107

IUPAC(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(C)C(=O)CC(C(=C)C)C1
InChIInChI=1S/C13H16O3/c1-5-13(15)16-12-7-10(8(2)3)6-11(14)9(12)4/h5,10H,1-2,6-7H2,3-4H3
InChIKeyAKLRZAJIUGBRKT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.54
Rot. Bonds3

About (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate

(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate (PubChem CID 140773107) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate
PubChem CID140773107
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(C)C(=O)CC(C(=C)C)C1
InChIInChI=1S/C13H16O3/c1-5-13(15)16-12-7-10(8(2)3)6-11(14)9(12)4/h5,10H,1-2,6-7H2,3-4H3
InChIKeyAKLRZAJIUGBRKT-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate?
The IUPAC name of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate (CID 140773107) is (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate.
What is the SMILES notation for (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate?
The canonical SMILES for (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate is C=CC(=O)OC1=C(C)C(=O)CC(C(=C)C)C1.
What is the InChIKey of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate?
The InChIKey is AKLRZAJIUGBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-13(15)16-12-7-10(8(2)3)6-11(14)9(12)4/h5,10H,1-2,6-7H2,3-4H3.
What are the key properties of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate?
(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) prop-2-enoate is sourced from PubChem (CID 140773107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).