3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one

C12H16O2 — CID 141130906

IUPAC3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
SMILESCOC1C2CC=CC=C2C(=O)C1(C)C
InChIInChI=1S/C12H16O2/c1-12(2)10(13)8-6-4-5-7-9(8)11(12)14-3/h4-6,9,11H,7H2,1-3H3
InChIKeyQYJBLXJYHJSPBV-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.11
Rot. Bonds1

About 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one

3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one (PubChem CID 141130906) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
PubChem CID141130906
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
SMILESCOC1C2CC=CC=C2C(=O)C1(C)C
InChIInChI=1S/C12H16O2/c1-12(2)10(13)8-6-4-5-7-9(8)11(12)14-3/h4-6,9,11H,7H2,1-3H3
InChIKeyQYJBLXJYHJSPBV-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The IUPAC name of 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one (CID 141130906) is 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The canonical SMILES for 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one is COC1C2CC=CC=C2C(=O)C1(C)C.
What is the InChIKey of 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The InChIKey is QYJBLXJYHJSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)10(13)8-6-4-5-7-9(8)11(12)14-3/h4-6,9,11H,7H2,1-3H3.
What are the key properties of 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one is sourced from PubChem (CID 141130906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).