3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane

C35H56O4 — CID 160744755

IUPAC3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane
SMILESC.CC.CC.CC.CC(C)(C)C1COc2cc3ccccc3cc2O1.CC(C)(C)C1COc2ccccc2O1
InChIInChI=1S/C16H18O2.C12H16O2.3C2H6.CH4/c1-16(2,3)15-10-17-13-8-11-6-4-5-7-12(11)9-14(13)18-15;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;3*1-2;/h4-9,15H,10H2,1-3H3;4-7,11H,8H2,1-3H3;3*1-2H3;1H4
InChIKeyRWBCOAYFUMGAJF-UHFFFAOYSA-N
MW540.83 g/mol
LogP10.61
Rot. Bonds

About 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane

3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane (PubChem CID 160744755) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane.

Molecular Properties

Compound Name3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane
PubChem CID160744755
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Name3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane
SMILESC.CC.CC.CC.CC(C)(C)C1COc2cc3ccccc3cc2O1.CC(C)(C)C1COc2ccccc2O1
InChIInChI=1S/C16H18O2.C12H16O2.3C2H6.CH4/c1-16(2,3)15-10-17-13-8-11-6-4-5-7-12(11)9-14(13)18-15;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;3*1-2;/h4-9,15H,10H2,1-3H3;4-7,11H,8H2,1-3H3;3*1-2H3;1H4
InChIKeyRWBCOAYFUMGAJF-UHFFFAOYSA-N
XLogP10.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334
3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 22015999
3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 84691748
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
2-[2-(2,3-dihydrobenzo[g][1,4]benzodioxin-3-yl)ethyl-methylamino]ethanol
CID 3063614
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane?
The IUPAC name of 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane (CID 160744755) is 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane.
What is the SMILES notation for 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane?
The canonical SMILES for 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane is C.CC.CC.CC.CC(C)(C)C1COc2cc3ccccc3cc2O1.CC(C)(C)C1COc2ccccc2O1.
What is the InChIKey of 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane?
The InChIKey is RWBCOAYFUMGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C12H16O2.3C2H6.CH4/c1-16(2,3)15-10-17-13-8-11-6-4-5-7-12(11)9-14(13)18-15;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;3*1-2;/h4-9,15H,10H2,1-3H3;4-7,11H,8H2,1-3H3;3*1-2H3;1H4.
What are the key properties of 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane?
3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane has a molecular weight of 540.83 g/mol, XLogP of 10.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane is sourced from PubChem (CID 160744755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).