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

C14H20O3 — CID 164889830

IUPACmethyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C
InChIInChI=1S/C14H20O3/c1-9-4-5-10-6-7-11(15)13(10)14(9,2)8-12(16)17-3/h9H,4-8H2,1-3H3/t9-,14-/m1/s1
InChIKeyLKKYWQBDPQUSFA-YMTOWFKASA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

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

methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate (PubChem CID 164889830) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
PubChem CID164889830
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C
InChIInChI=1S/C14H20O3/c1-9-4-5-10-6-7-11(15)13(10)14(9,2)8-12(16)17-3/h9H,4-8H2,1-3H3/t9-,14-/m1/s1
InChIKeyLKKYWQBDPQUSFA-YMTOWFKASA-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-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-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
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11230893
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
2,3,5,6,7,7a-Hexahydro-7a-methyl-1,5-dioxo-1H-indene-4-propanoic acid
CID 20833766
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl (3aR,7aR)-1-methyl-6-oxo-4,5,7,7a-tetrahydro-3H-indene-3a-carboxylate
CID 9990629
methyl (7aS)-1-cyano-3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1-carboxylate
CID 101524468
methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 102131587

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate (CID 164889830) is methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate is COC(=O)C[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C.
What is the InChIKey of methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The InChIKey is LKKYWQBDPQUSFA-YMTOWFKASA-N. The full InChI is InChI=1S/C14H20O3/c1-9-4-5-10-6-7-11(15)13(10)14(9,2)8-12(16)17-3/h9H,4-8H2,1-3H3/t9-,14-/m1/s1.
What are the key properties of methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
methyl 2-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-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-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate is sourced from PubChem (CID 164889830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).