7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one

C16H26O3 — CID 45074574

IUPAC7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)C)O1
InChIInChI=1S/C16H26O3/c1-9(2)14-13-11(17)7-16(5,6)8-12(13)18-15(19-14)10(3)4/h9-10,14-15H,7-8H2,1-6H3
InChIKeyPUQDWHASGUVLAB-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.68
Rot. Bonds2

About 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one

7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one (PubChem CID 45074574) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one
PubChem CID45074574
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)C)O1
InChIInChI=1S/C16H26O3/c1-9(2)14-13-11(17)7-16(5,6)8-12(13)18-15(19-14)10(3)4/h9-10,14-15H,7-8H2,1-6H3
InChIKeyPUQDWHASGUVLAB-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The IUPAC name of 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one (CID 45074574) is 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one.
What is the SMILES notation for 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The canonical SMILES for 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one is CC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)C)O1.
What is the InChIKey of 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The InChIKey is PUQDWHASGUVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-9(2)14-13-11(17)7-16(5,6)8-12(13)18-15(19-14)10(3)4/h9-10,14-15H,7-8H2,1-6H3.
What are the key properties of 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one?
7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one has a molecular weight of 266.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,4-di(propan-2-yl)-6,8-dihydro-4H-1,3-benzodioxin-5-one is sourced from PubChem (CID 45074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).