ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate

C15H22O3 — CID 595967

IUPACethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
SMILESCCOC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2
InChIInChI=1S/C15H22O3/c1-4-18-12(16)9-11-8-10-6-5-7-15(2,3)13(10)14(11)17/h11H,4-9H2,1-3H3
InChIKeyASGUHKPFEZUWRY-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.04
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate

ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate (PubChem CID 595967) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
PubChem CID595967
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
SMILESCCOC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2
InChIInChI=1S/C15H22O3/c1-4-18-12(16)9-11-8-10-6-5-7-15(2,3)13(10)14(11)17/h11H,4-9H2,1-3H3
InChIKeyASGUHKPFEZUWRY-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
(3S,5R)-5-((4R,5R)-4,5-dimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-inden-4-yl)-3-methyl-3-vinyldihydrofuran-2(3H)-one
CID 14020749
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 14113173
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate
CID 14863734
Ethyl 2-(1,4-dimethyl-2-oxocyclohex-3-en-1-yl)acetate
CID 85583620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The IUPAC name of ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate (CID 595967) is ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate is CCOC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2.
What is the InChIKey of ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The InChIKey is ASGUHKPFEZUWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-18-12(16)9-11-8-10-6-5-7-15(2,3)13(10)14(11)17/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate has a molecular weight of 250.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate is sourced from PubChem (CID 595967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).