7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid

C11H16O3 — CID 18944466

IUPAC7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
SMILESCC12CCCC(=O)C1CCC2C(=O)O
InChIInChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyIUYSGVZKAVZEQB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid

7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid (PubChem CID 18944466) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
PubChem CID18944466
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
SMILESCC12CCCC(=O)C1CCC2C(=O)O
InChIInChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyIUYSGVZKAVZEQB-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 90981406
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
CID 154722372
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
1-[(1S,3aR,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 67493624

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The IUPAC name of 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid (CID 18944466) is 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid is CC12CCCC(=O)C1CCC2C(=O)O.
What is the InChIKey of 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The InChIKey is IUYSGVZKAVZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14).
What are the key properties of 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 18944466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).