2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one

C13H20O — CID 71398484

IUPAC2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
SMILESCC1=C2CC(C)(C)CC2(C)CCC1=O
InChIInChI=1S/C13H20O/c1-9-10-7-12(2,3)8-13(10,4)6-5-11(9)14/h5-8H2,1-4H3
InChIKeyBDESRPSLQVAQLJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds

About 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one

2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one (PubChem CID 71398484) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
PubChem CID71398484
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
SMILESCC1=C2CC(C)(C)CC2(C)CCC1=O
InChIInChI=1S/C13H20O/c1-9-10-7-12(2,3)8-13(10,4)6-5-11(9)14/h5-8H2,1-4H3
InChIKeyBDESRPSLQVAQLJ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one?
The IUPAC name of 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one (CID 71398484) is 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one.
What is the SMILES notation for 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one?
The canonical SMILES for 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one is CC1=C2CC(C)(C)CC2(C)CCC1=O.
What is the InChIKey of 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one?
The InChIKey is BDESRPSLQVAQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-9-10-7-12(2,3)8-13(10,4)6-5-11(9)14/h5-8H2,1-4H3.
What are the key properties of 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one?
2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one has a molecular weight of 192.30 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 71398484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).