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

C14H20O3 — CID 595966

IUPACmethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
SMILESCOC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2
InChIInChI=1S/C14H20O3/c1-14(2)6-4-5-9-7-10(8-11(15)17-3)13(16)12(9)14/h10H,4-8H2,1-3H3
InChIKeyRGCCXDUTUXQGKO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

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

methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate (PubChem CID 595966) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
PubChem CID595966
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate
SMILESCOC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2
InChIInChI=1S/C14H20O3/c1-14(2)6-4-5-9-7-10(8-11(15)17-3)13(16)12(9)14/h10H,4-8H2,1-3H3
InChIKeyRGCCXDUTUXQGKO-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
(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
methyl (4S)-6-oxo-1,2,3,3a,4,5-hexahydroindene-4-carboxylate
CID 359547
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11572081
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
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
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
CID 134861927

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The IUPAC name of methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate (CID 595966) is methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The canonical SMILES for methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate is COC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2.
What is the InChIKey of methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
The InChIKey is RGCCXDUTUXQGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2)6-4-5-9-7-10(8-11(15)17-3)13(16)12(9)14/h10H,4-8H2,1-3H3.
What are the key properties of methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate?
methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-2-yl)acetate is sourced from PubChem (CID 595966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).