(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate

C17H18O3 — CID 13033878

IUPAC(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate
SMILESCC12CCC(=O)C=C1CCC2OC(=O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyJYQRKKRFLJUJIV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.30
Rot. Bonds2

About (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate

(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate (PubChem CID 13033878) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate.

Molecular Properties

Compound Name(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate
PubChem CID13033878
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate
SMILESCC12CCC(=O)C=C1CCC2OC(=O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyJYQRKKRFLJUJIV-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate?
The IUPAC name of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate (CID 13033878) is (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate.
What is the SMILES notation for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate?
The canonical SMILES for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate is CC12CCC(=O)C=C1CCC2OC(=O)c1ccccc1.
What is the InChIKey of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate?
The InChIKey is JYQRKKRFLJUJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3.
What are the key properties of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate?
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) benzoate is sourced from PubChem (CID 13033878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).