ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate

C15H18O5 — CID 11808018

IUPACethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C)CC2=C(C1)C(=O)C(CCO)=CC2=O
InChIInChI=1S/C15H18O5/c1-3-20-14(19)15(2)7-10-11(8-15)13(18)9(4-5-16)6-12(10)17/h6,16H,3-5,7-8H2,1-2H3
InChIKeyCUKOTLIXENKGTI-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.11
Rot. Bonds4

About ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate

ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate (PubChem CID 11808018) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate
PubChem CID11808018
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C)CC2=C(C1)C(=O)C(CCO)=CC2=O
InChIInChI=1S/C15H18O5/c1-3-20-14(19)15(2)7-10-11(8-15)13(18)9(4-5-16)6-12(10)17/h6,16H,3-5,7-8H2,1-2H3
InChIKeyCUKOTLIXENKGTI-UHFFFAOYSA-N
XLogP1.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(15E)-1-(hydroxymethyl)-3-oxabicyclo[14.2.1]nonadec-15-ene-4,17-dione
CID 44396128
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Puraquinonic acid
CID 11196332
Cooliatin
CID 44203606
Deliquinone
CID 100927704
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
CID 11369076
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 139043101
4-(5,5-Dimethyl-6-oxo-cyclohex-1-enyl)-3-hydroxymethylbutyric acid, methyl ester
CID 535313
2-Cyclohexen-1-one-4-carboxylic acid, 4-(3-methylene-7-methyl-6-octen-1-yl)-3-methyl-, ethyl ester
CID 549712

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate (CID 11808018) is ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(C)CC2=C(C1)C(=O)C(CCO)=CC2=O.
What is the InChIKey of ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate?
The InChIKey is CUKOTLIXENKGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-20-14(19)15(2)7-10-11(8-15)13(18)9(4-5-16)6-12(10)17/h6,16H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate?
ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 11808018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).