4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one

C13H16O3 — CID 18614118

IUPAC4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
SMILESCOc1ccc(OC)c2c1CC(C)(C)C2=O
InChIInChI=1S/C13H16O3/c1-13(2)7-8-9(15-3)5-6-10(16-4)11(8)12(13)14/h5-6H,7H2,1-4H3
InChIKeyNIWNSQWPOVNQAC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.47
Rot. Bonds2

About 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one

4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one (PubChem CID 18614118) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
PubChem CID18614118
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
SMILESCOc1ccc(OC)c2c1CC(C)(C)C2=O
InChIInChI=1S/C13H16O3/c1-13(2)7-8-9(15-3)5-6-10(16-4)11(8)12(13)14/h5-6H,7H2,1-4H3
InChIKeyNIWNSQWPOVNQAC-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82886764
4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
CID 58951041
7-methoxy-2,2,4,6-tetramethyl-3H-inden-1-one
CID 14873448
4-chloro-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-3H-inden-1-one
CID 140762990
(2R)-2-ethyl-2-hydroxy-5,8-dimethoxy-3,4-dihydronaphthalen-1-one
CID 14448209
(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one
CID 139193820
4,7-difluoro-2,2-dimethyl-3H-inden-1-one
CID 55265518
8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one
CID 82886966
2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile
CID 23260613
6,9-dimethoxy-4,5-dihydro-2-benzoxepine-1,3-dione
CID 82159209
4,7-dimethoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]
CID 90137521
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 62729703

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one (CID 18614118) is 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one is COc1ccc(OC)c2c1CC(C)(C)C2=O.
What is the InChIKey of 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The InChIKey is NIWNSQWPOVNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)7-8-9(15-3)5-6-10(16-4)11(8)12(13)14/h5-6H,7H2,1-4H3.
What are the key properties of 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 18614118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).