2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C10H14O3 — CID 11344377

IUPAC2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h3-6H2,1-2H3
InChIKeyGIBIDZRPNRMPKE-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.12
Rot. Bonds

About 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 11344377) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID11344377
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h3-6H2,1-2H3
InChIKeyGIBIDZRPNRMPKE-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 11344377) is 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is CC1(C)OC(=O)C2=C(CCCC2)O1.
What is the InChIKey of 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is GIBIDZRPNRMPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 11344377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).