ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate

C14H16O5 — CID 102258169

IUPACethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
SMILESCCOC(=O)c1cc(=O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H16O5/c1-4-18-13(17)8-5-11(16)19-10-7-14(2,3)6-9(15)12(8)10/h5H,4,6-7H2,1-3H3
InChIKeyLXDJDSVPGSWZEJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.97
Rot. Bonds2

About ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate

ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate (PubChem CID 102258169) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
PubChem CID102258169
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
SMILESCCOC(=O)c1cc(=O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H16O5/c1-4-18-13(17)8-5-11(16)19-10-7-14(2,3)6-9(15)12(8)10/h5H,4,6-7H2,1-3H3
InChIKeyLXDJDSVPGSWZEJ-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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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
11,13-Dehydromazdasantonin
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Acremeremophilane D
CID 132520156
4,7,7-trimethyl-7,8-dihydro-2H-chromene-2,5(6H)-dione
CID 2728740
ethyl 7,7-dimethyl-2,5-dioxo-5,6,7,8-tetrahydro-2H-chromene-3-carboxylate
CID 12655619
(8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-6H-benzo[f][1]benzofuran-2-one
CID 14355374
[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162879101
dimethyl (5aS,7E,9E,11aS)-3,3,5a-trimethyl-1-oxo-2,4,6,11,11a,12-hexahydrocycloocta[b]chromene-8,9-dicarboxylate
CID 101782331
dimethyl (5aS,7E,9E,11aS)-3,3,5a,11a-tetramethyl-1-oxo-4,6,11,12-tetrahydro-2H-cycloocta[b]chromene-8,9-dicarboxylate
CID 101782333
Ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134877980
4-Ethoxy-6,7,8,9,9a,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 359542
Dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate
CID 12745755

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate (CID 102258169) is ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate is CCOC(=O)c1cc(=O)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate?
The InChIKey is LXDJDSVPGSWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-18-13(17)8-5-11(16)19-10-7-14(2,3)6-9(15)12(8)10/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate?
ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-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-4-carboxylate is sourced from PubChem (CID 102258169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).