6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one

C26H34O3 — CID 158237982

IUPAC6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
SMILESCC(C)(C)c1ccc2c(c1)CC(=O)CC2.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O.C12H16O2/c1-14(2,3)12-6-4-10-5-7-13(15)9-11(10)8-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4,6,8H,5,7,9H2,1-3H3;4-5,8H,6-7H2,1-3H3
InChIKeyGFEWIFQAHSYTCY-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.80
Rot. Bonds

About 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one

6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 158237982) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
PubChem CID158237982
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
SMILESCC(C)(C)c1ccc2c(c1)CC(=O)CC2.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O.C12H16O2/c1-14(2,3)12-6-4-10-5-7-13(15)9-11(10)8-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4,6,8H,5,7,9H2,1-3H3;4-5,8H,6-7H2,1-3H3
InChIKeyGFEWIFQAHSYTCY-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one (CID 158237982) is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one is CC(C)(C)c1ccc2c(c1)CC(=O)CC2.CC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is GFEWIFQAHSYTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.C12H16O2/c1-14(2,3)12-6-4-10-5-7-13(15)9-11(10)8-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4,6,8H,5,7,9H2,1-3H3;4-5,8H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one?
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 394.56 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 158237982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).