prop-2-enyl 9,10-dioxoanthracene-2-carboxylate

C18H12O4 — CID 59816781

IUPACprop-2-enyl 9,10-dioxoanthracene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O4/c1-2-9-22-18(21)11-7-8-14-15(10-11)17(20)13-6-4-3-5-12(13)16(14)19/h2-8,10H,1,9H2
InChIKeyMCBNNDADEMBKMQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.80
Rot. Bonds3

About prop-2-enyl 9,10-dioxoanthracene-2-carboxylate

prop-2-enyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 59816781) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is prop-2-enyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID59816781
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Nameprop-2-enyl 9,10-dioxoanthracene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O4/c1-2-9-22-18(21)11-7-8-14-15(10-11)17(20)13-6-4-3-5-12(13)16(14)19/h2-8,10H,1,9H2
InChIKeyMCBNNDADEMBKMQ-UHFFFAOYSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of prop-2-enyl 9,10-dioxoanthracene-2-carboxylate (CID 59816781) is prop-2-enyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for prop-2-enyl 9,10-dioxoanthracene-2-carboxylate is C=CCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of prop-2-enyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is MCBNNDADEMBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c1-2-9-22-18(21)11-7-8-14-15(10-11)17(20)13-6-4-3-5-12(13)16(14)19/h2-8,10H,1,9H2.
What are the key properties of prop-2-enyl 9,10-dioxoanthracene-2-carboxylate?
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 59816781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).