ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate

C16H18O5 — CID 10613443

IUPACethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H18O5/c1-2-20-16(19)15-13-9(17)5-3-7-11(13)21-12-8-4-6-10(18)14(12)15/h15H,2-8H2,1H3
InChIKeyDDFHFQTZDHQFMS-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.21
Rot. Bonds2

About ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate

ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate (PubChem CID 10613443) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate.

Molecular Properties

Compound Nameethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate
PubChem CID10613443
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Nameethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H18O5/c1-2-20-16(19)15-13-9(17)5-3-7-11(13)21-12-8-4-6-10(18)14(12)15/h15H,2-8H2,1H3
InChIKeyDDFHFQTZDHQFMS-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate?
The IUPAC name of ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate (CID 10613443) is ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate.
What is the SMILES notation for ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate?
The canonical SMILES for ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate is CCOC(=O)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate?
The InChIKey is DDFHFQTZDHQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-20-16(19)15-13-9(17)5-3-7-11(13)21-12-8-4-6-10(18)14(12)15/h15H,2-8H2,1H3.
What are the key properties of ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate?
ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylate is sourced from PubChem (CID 10613443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).