(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C12H20O — CID 148971058

IUPAC(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC1CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C12H20O/c1-3-9-6-7-10-11(13)5-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeyPTWLSJMKQSUKIY-RTYFJBAXSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds1

About (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 148971058) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID148971058
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC1CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C12H20O/c1-3-9-6-7-10-11(13)5-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeyPTWLSJMKQSUKIY-RTYFJBAXSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 148971058) is (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC1CCC2C(=O)CCC[C@]12C.
What is the InChIKey of (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is PTWLSJMKQSUKIY-RTYFJBAXSA-N. The full InChI is InChI=1S/C12H20O/c1-3-9-6-7-10-11(13)5-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9?,10?,12-/m1/s1.
What are the key properties of (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 148971058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).