(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate

C12H16O3 — CID 13335395

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate
SMILESC=CCC1=C(C)C(OC(=O)CC)CC1=O
InChIInChI=1S/C12H16O3/c1-4-6-9-8(3)11(7-10(9)13)15-12(14)5-2/h4,11H,1,5-7H2,2-3H3
InChIKeyNHWAGEGBWVVOMI-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds4

About (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate (PubChem CID 13335395) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate
PubChem CID13335395
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate
SMILESC=CCC1=C(C)C(OC(=O)CC)CC1=O
InChIInChI=1S/C12H16O3/c1-4-6-9-8(3)11(7-10(9)13)15-12(14)5-2/h4,11H,1,5-7H2,2-3H3
InChIKeyNHWAGEGBWVVOMI-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate (CID 13335395) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate is C=CCC1=C(C)C(OC(=O)CC)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate?
The InChIKey is NHWAGEGBWVVOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-9-8(3)11(7-10(9)13)15-12(14)5-2/h4,11H,1,5-7H2,2-3H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate has a molecular weight of 208.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) propanoate is sourced from PubChem (CID 13335395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).