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

C13H20O3 — CID 13062720

IUPAC(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
SMILESCC(=O)OCC1CCC2CC(=O)CCC12C
InChIInChI=1S/C13H20O3/c1-9(14)16-8-11-4-3-10-7-12(15)5-6-13(10,11)2/h10-11H,3-8H2,1-2H3
InChIKeyYYJIRRSALQQNKD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds2

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

(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate (PubChem CID 13062720) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate.

Molecular Properties

Compound Name(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
PubChem CID13062720
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
SMILESCC(=O)OCC1CCC2CC(=O)CCC12C
InChIInChI=1S/C13H20O3/c1-9(14)16-8-11-4-3-10-7-12(15)5-6-13(10,11)2/h10-11H,3-8H2,1-2H3
InChIKeyYYJIRRSALQQNKD-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
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-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate?
The IUPAC name of (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate (CID 13062720) is (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate.
What is the SMILES notation for (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate?
The canonical SMILES for (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate is CC(=O)OCC1CCC2CC(=O)CCC12C.
What is the InChIKey of (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate?
The InChIKey is YYJIRRSALQQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)16-8-11-4-3-10-7-12(15)5-6-13(10,11)2/h10-11H,3-8H2,1-2H3.
What are the key properties of (7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate?
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 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-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate is sourced from PubChem (CID 13062720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).