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

C12H16O2 — CID 141236572

IUPAC5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
SMILESCOC1=CC=C2C(=O)C(C)(C)CC2C1
InChIInChI=1S/C12H16O2/c1-12(2)7-8-6-9(14-3)4-5-10(8)11(12)13/h4-5,8H,6-7H2,1-3H3
InChIKeyMQOGXMUYSSJNDI-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds1

About 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one

5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one (PubChem CID 141236572) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
PubChem CID141236572
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
SMILESCOC1=CC=C2C(=O)C(C)(C)CC2C1
InChIInChI=1S/C12H16O2/c1-12(2)7-8-6-9(14-3)4-5-10(8)11(12)13/h4-5,8H,6-7H2,1-3H3
InChIKeyMQOGXMUYSSJNDI-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phomophyllin A
CID 139589997
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
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4-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
6-Methoxy-3-methyl-1,2,3,3a,7,7a-hexahydroinden-4-one
CID 53974532
2-(3,3-dimethyl-2H-furan-4-yl)-6-methylidenecyclohex-2-en-1-one
CID 68981946
4-Methoxybicyclo[3.2.1]oct-3-en-2-one
CID 130029036
5-Methoxy-2,3,3a,4-tetrahydroinden-1-one
CID 140967789
6-Methoxy-2-methyl-2,3,4,5-tetrahydroinden-1-one
CID 141009852
3-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one
CID 141130906
Cyclohex-3-en-1-yl-(2-methoxy-5-methylidenecyclopenten-1-yl)methanone
CID 141881785
1-(4-Methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone
CID 144788944
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CID 146513734

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one (CID 141236572) is 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one is COC1=CC=C2C(=O)C(C)(C)CC2C1.
What is the InChIKey of 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
The InChIKey is MQOGXMUYSSJNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)7-8-6-9(14-3)4-5-10(8)11(12)13/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one?
5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-3a,4-dihydro-3H-inden-1-one is sourced from PubChem (CID 141236572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).