2,2-dimethyl-4,5-dihydro-1,3-benzodioxole

C9H12O2 — CID 147089335

IUPAC2,2-dimethyl-4,5-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5H,4,6H2,1-2H3
InChIKeyBIMIEZFEUFTCPO-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.33
Rot. Bonds

About 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole

2,2-dimethyl-4,5-dihydro-1,3-benzodioxole (PubChem CID 147089335) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-4,5-dihydro-1,3-benzodioxole
PubChem CID147089335
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,2-dimethyl-4,5-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5H,4,6H2,1-2H3
InChIKeyBIMIEZFEUFTCPO-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Butoxy-2,6-dimethyl-2H-pyran
CID 3047542
trans-1,3-Cyclohexadiene carbonate
CID 146019745
Methylene 3,4-methylenedioxybenzene
CID 162393126
2,2-Bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane
CID 155718094
4-[(Z)-prop-1-enyl]-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxole
CID 155718084
2,2-Bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole
CID 155718095
1,6-Dioxaspiro[4,4]nona-2,8-diene, 7-(2,4)-hexadiynylidene
CID 5352483
[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate
CID 11095588
7-Methoxy-4,5-dihydro-1,3-benzodioxole
CID 17902436
2,2'-spirobi[4H-1-benzofuran]
CID 19853412
4,5-Dihydro-1,3-benzodioxole
CID 21862855
2,2-Dimethyl-5,6-dihydro-1,3-benzodioxole
CID 22629095

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole?
The IUPAC name of 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole (CID 147089335) is 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole is CC1(C)OC2=C(CCC=C2)O1.
What is the InChIKey of 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole?
The InChIKey is BIMIEZFEUFTCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5H,4,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole?
2,2-dimethyl-4,5-dihydro-1,3-benzodioxole has a molecular weight of 152.19 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-dihydro-1,3-benzodioxole is sourced from PubChem (CID 147089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).