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

C18H30O3 — CID 45074551

IUPAC2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCCC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)CC)O1
InChIInChI=1S/C18H30O3/c1-7-11(3)16-15-13(19)9-18(5,6)10-14(15)20-17(21-16)12(4)8-2/h11-12,16-17H,7-10H2,1-6H3
InChIKeyUTLHXQNBCLZCFK-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.46
Rot. Bonds4

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

2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one (PubChem CID 45074551) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
PubChem CID45074551
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCCC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)CC)O1
InChIInChI=1S/C18H30O3/c1-7-11(3)16-15-13(19)9-18(5,6)10-14(15)20-17(21-16)12(4)8-2/h11-12,16-17H,7-10H2,1-6H3
InChIKeyUTLHXQNBCLZCFK-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The IUPAC name of 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one (CID 45074551) is 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one.
What is the SMILES notation for 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The canonical SMILES for 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one is CCC(C)C1OC2=C(C(=O)CC(C)(C)C2)C(C(C)CC)O1.
What is the InChIKey of 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The InChIKey is UTLHXQNBCLZCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-11(3)16-15-13(19)9-18(5,6)10-14(15)20-17(21-16)12(4)8-2/h11-12,16-17H,7-10H2,1-6H3.
What are the key properties of 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one has a molecular weight of 294.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(butan-2-yl)-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one is sourced from PubChem (CID 45074551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).