prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

C14H18O3 — CID 135037675

IUPACprop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(CC=C)CC/C(=C\C)C1=O
InChIInChI=1S/C14H18O3/c1-4-8-14(13(16)17-10-5-2)9-7-11(6-3)12(14)15/h4-6H,1-2,7-10H2,3H3/b11-6+
InChIKeyYBBAMUCPXCQQFH-IZZDOVSWSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds5

About prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 135037675) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
PubChem CID135037675
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameprop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(CC=C)CC/C(=C\C)C1=O
InChIInChI=1S/C14H18O3/c1-4-8-14(13(16)17-10-5-2)9-7-11(6-3)12(14)15/h4-6H,1-2,7-10H2,3H3/b11-6+
InChIKeyYBBAMUCPXCQQFH-IZZDOVSWSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (CID 135037675) is prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is C=CCOC(=O)C1(CC=C)CC/C(=C\C)C1=O.
What is the InChIKey of prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is YBBAMUCPXCQQFH-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-8-14(13(16)17-10-5-2)9-7-11(6-3)12(14)15/h4-6H,1-2,7-10H2,3H3/b11-6+.
What are the key properties of prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3E)-3-ethylidene-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 135037675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).