3,3-dimethylbenzo[f][1,3]benzodioxin-1-one

C14H12O3 — CID 142590580

IUPAC3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
SMILESCC1(C)OC(=O)c2c(ccc3ccccc23)O1
InChIInChI=1S/C14H12O3/c1-14(2)16-11-8-7-9-5-3-4-6-10(9)12(11)13(15)17-14/h3-8H,1-2H3
InChIKeyQNBUFCNSOSOEGV-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.13
Rot. Bonds

About 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one

3,3-dimethylbenzo[f][1,3]benzodioxin-1-one (PubChem CID 142590580) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one.

Molecular Properties

Compound Name3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
PubChem CID142590580
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
SMILESCC1(C)OC(=O)c2c(ccc3ccccc23)O1
InChIInChI=1S/C14H12O3/c1-14(2)16-11-8-7-9-5-3-4-6-10(9)12(11)13(15)17-14/h3-8H,1-2H3
InChIKeyQNBUFCNSOSOEGV-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
2,2-dimethyl-5-(phenylmethoxymethyl)benzo[g][1,3]benzodioxin-4-one
CID 134847146
2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one
CID 59127502
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115
spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one
CID 176765705
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one
CID 59127460
5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 102434881
2-hydroxy-2-naphthalen-2-ylbenzo[e][1]benzofuran-1-one
CID 122383805
(3R)-3-hydroxy-3-(trifluoromethyl)-2H-benzo[f]chromen-1-one
CID 830125
spiro[2H-benzo[f]chromene-3,4'-piperidine]-1-one
CID 16643166
(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione
CID 825143

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one?
The IUPAC name of 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one (CID 142590580) is 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one.
What is the SMILES notation for 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one?
The canonical SMILES for 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one is CC1(C)OC(=O)c2c(ccc3ccccc23)O1.
What is the InChIKey of 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one?
The InChIKey is QNBUFCNSOSOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-14(2)16-11-8-7-9-5-3-4-6-10(9)12(11)13(15)17-14/h3-8H,1-2H3.
What are the key properties of 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one?
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one has a molecular weight of 228.25 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbenzo[f][1,3]benzodioxin-1-one is sourced from PubChem (CID 142590580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).