(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid

C15H20O3 — CID 10444703

IUPAC(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
SMILESCC1=C[C@H]2CC=C(C(=O)O)[C@@H]2[C@H](CC(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-8(2)6-12-13-10(7-9(3)14(12)16)4-5-11(13)15(17)18/h5,7-8,10,12-13H,4,6H2,1-3H3,(H,17,18)/t10-,12+,13-/m1/s1
InChIKeyPAAFIIOBYWWYMS-KGYLQXTDSA-N
MW248.32 g/mol
LogP2.82
Rot. Bonds3

About (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid

(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid (PubChem CID 10444703) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
PubChem CID10444703
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
SMILESCC1=C[C@H]2CC=C(C(=O)O)[C@@H]2[C@H](CC(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-8(2)6-12-13-10(7-9(3)14(12)16)4-5-11(13)15(17)18/h5,7-8,10,12-13H,4,6H2,1-3H3,(H,17,18)/t10-,12+,13-/m1/s1
InChIKeyPAAFIIOBYWWYMS-KGYLQXTDSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid?
The IUPAC name of (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid (CID 10444703) is (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid.
What is the SMILES notation for (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid?
The canonical SMILES for (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid is CC1=C[C@H]2CC=C(C(=O)O)[C@@H]2[C@H](CC(C)C)C1=O.
What is the InChIKey of (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid?
The InChIKey is PAAFIIOBYWWYMS-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)6-12-13-10(7-9(3)14(12)16)4-5-11(13)15(17)18/h5,7-8,10,12-13H,4,6H2,1-3H3,(H,17,18)/t10-,12+,13-/m1/s1.
What are the key properties of (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid?
(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid is sourced from PubChem (CID 10444703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).