5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione

C14H16O3 — CID 600886

IUPAC5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
SMILESCC1(C)CC(=O)c2ccccc2CCC(=O)O1
InChIInChI=1S/C14H16O3/c1-14(2)9-12(15)11-6-4-3-5-10(11)7-8-13(16)17-14/h3-6H,7-9H2,1-2H3
InChIKeyFSGMZRILZHZPPK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.53
Rot. Bonds

About 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione

5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione (PubChem CID 600886) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione.

Molecular Properties

Compound Name5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
PubChem CID600886
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
SMILESCC1(C)CC(=O)c2ccccc2CCC(=O)O1
InChIInChI=1S/C14H16O3/c1-14(2)9-12(15)11-6-4-3-5-10(11)7-8-13(16)17-14/h3-6H,7-9H2,1-2H3
InChIKeyFSGMZRILZHZPPK-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90690524
8-ethyl-2,2-dimethyl-3H-chromen-4-one
CID 64698496
9,10-dihydrophenanthrene;ethane
CID 143759681
(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101167779
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
CID 137332825
7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one
CID 143248180
8-fluoro-2,2,7-trimethyl-3H-chromen-4-one
CID 103920514
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione?
The IUPAC name of 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione (CID 600886) is 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione.
What is the SMILES notation for 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione?
The canonical SMILES for 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione is CC1(C)CC(=O)c2ccccc2CCC(=O)O1.
What is the InChIKey of 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione?
The InChIKey is FSGMZRILZHZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)9-12(15)11-6-4-3-5-10(11)7-8-13(16)17-14/h3-6H,7-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione?
5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione has a molecular weight of 232.28 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione is sourced from PubChem (CID 600886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).