prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate

C14H12O3 — CID 67921090

IUPACprop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1=CC(=O)Cc2ccccc21
InChIInChI=1S/C14H12O3/c1-2-7-17-14(16)13-9-11(15)8-10-5-3-4-6-12(10)13/h2-6,9H,1,7-8H2
InChIKeyVFBVQEOPXQVAJL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.92
Rot. Bonds3

About prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate

prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate (PubChem CID 67921090) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate
PubChem CID67921090
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Nameprop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1=CC(=O)Cc2ccccc21
InChIInChI=1S/C14H12O3/c1-2-7-17-14(16)13-9-11(15)8-10-5-3-4-6-12(10)13/h2-6,9H,1,7-8H2
InChIKeyVFBVQEOPXQVAJL-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.92
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 prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate?
The IUPAC name of prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate (CID 67921090) is prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate is C=CCOC(=O)C1=CC(=O)Cc2ccccc21.
What is the InChIKey of prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate?
The InChIKey is VFBVQEOPXQVAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-2-7-17-14(16)13-9-11(15)8-10-5-3-4-6-12(10)13/h2-6,9H,1,7-8H2.
What are the key properties of prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate?
prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-oxo-4H-naphthalene-1-carboxylate is sourced from PubChem (CID 67921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).