5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate

C61H70O13 — CID 158404043

IUPAC5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/2C21H24O5.C19H22O3/c1-6-20(2,3)19(22)24-15-9-7-14(8-10-15)23-16-11-12-17-18(13-16)26-21(4,5)25-17;1-5-14(2)15-6-8-16(9-7-15)23-13-20(22)24-17-10-11-18-19(12-17)26-21(3,4)25-18;1-5-13(2)14-6-8-15(9-7-14)20-16-10-11-17-18(12-16)22-19(3,4)21-17/h7-13H,6H2,1-5H3;6-12,14H,5,13H2,1-4H3;6-13H,5H2,1-4H3
InChIKeyGYLNNZCOJTZILC-UHFFFAOYSA-N
MW1011.22 g/mol
LogP15.52
Rot. Bonds15

About 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate

5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate (PubChem CID 158404043) has the molecular formula C61H70O13 and a molecular weight of 1011.22 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
PubChem CID158404043
Molecular FormulaC61H70O13
Molecular Weight1011.22 g/mol
Exact Mass1010.48
IUPAC Name5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/2C21H24O5.C19H22O3/c1-6-20(2,3)19(22)24-15-9-7-14(8-10-15)23-16-11-12-17-18(13-16)26-21(4,5)25-17;1-5-14(2)15-6-8-16(9-7-15)23-13-20(22)24-17-10-11-18-19(12-17)26-21(3,4)25-18;1-5-13(2)14-6-8-15(9-7-14)20-16-10-11-17-18(12-16)22-19(3,4)21-17/h7-13H,6H2,1-5H3;6-12,14H,5,13H2,1-4H3;6-13H,5H2,1-4H3
InChIKeyGYLNNZCOJTZILC-UHFFFAOYSA-N
XLogP15.52
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.22
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
CID 129223020
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
CID 159395037
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate (CID 158404043) is 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(C)(C)O3)cc1.CCC(C)c1ccc(Oc2ccc3c(c2)OC(C)(C)O3)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate?
The InChIKey is GYLNNZCOJTZILC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24O5.C19H22O3/c1-6-20(2,3)19(22)24-15-9-7-14(8-10-15)23-16-11-12-17-18(13-16)26-21(4,5)25-17;1-5-14(2)15-6-8-16(9-7-15)23-13-20(22)24-17-10-11-18-19(12-17)26-21(3,4)25-18;1-5-13(2)14-6-8-15(9-7-14)20-16-10-11-17-18(12-16)22-19(3,4)21-17/h7-13H,6H2,1-5H3;6-12,14H,5,13H2,1-4H3;6-13H,5H2,1-4H3.
What are the key properties of 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate?
5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate has a molecular weight of 1011.22 g/mol, XLogP of 15.52, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158404043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).