ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate

C14H16O5 — CID 12655619

IUPACethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C14H16O5/c1-4-18-12(16)9-5-8-10(15)6-14(2,3)7-11(8)19-13(9)17/h5H,4,6-7H2,1-3H3
InChIKeyYXBXDSWZBRMROG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.97
Rot. Bonds2

About ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate

ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate (PubChem CID 12655619) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate
PubChem CID12655619
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C14H16O5/c1-4-18-12(16)9-5-8-10(15)6-14(2,3)7-11(8)19-13(9)17/h5H,4,6-7H2,1-3H3
InChIKeyYXBXDSWZBRMROG-UHFFFAOYSA-N
XLogP1.97
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate (CID 12655619) is ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)CC(C)(C)CC2=O.
What is the InChIKey of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate?
The InChIKey is YXBXDSWZBRMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-18-12(16)9-5-8-10(15)6-14(2,3)7-11(8)19-13(9)17/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate?
ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-3-carboxylate is sourced from PubChem (CID 12655619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).