3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione

C14H16O4 — CID 141176159

IUPAC3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
SMILESCC1CCC(C)OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C14H16O4/c1-9-7-8-10(2)18-14(16)12-6-4-3-5-11(12)13(15)17-9/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGAWPOHLPAMTGNZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.57
Rot. Bonds

About 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione

3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione (PubChem CID 141176159) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione.

Molecular Properties

Compound Name3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
PubChem CID141176159
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
SMILESCC1CCC(C)OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C14H16O4/c1-9-7-8-10(2)18-14(16)12-6-4-3-5-11(12)13(15)17-9/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGAWPOHLPAMTGNZ-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
(4R)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),8,10,14,16-pentaen-2-one
CID 149431891
ethane;2-methyl-2,3-dihydrochromen-4-one
CID 142100013
8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione
CID 16742334
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
CID 20524686
(4Z)-4-benzylidene-3-methylisochromen-1-one
CID 101269564
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
CID 102435181
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 75274611

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione?
The IUPAC name of 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione (CID 141176159) is 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione.
What is the SMILES notation for 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione?
The canonical SMILES for 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione is CC1CCC(C)OC(=O)c2ccccc2C(=O)O1.
What is the InChIKey of 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione?
The InChIKey is GAWPOHLPAMTGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-7-8-10(2)18-14(16)12-6-4-3-5-11(12)13(15)17-9/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione?
3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione has a molecular weight of 248.28 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione is sourced from PubChem (CID 141176159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).