4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate

C63H96O13 — CID 161347640

IUPAC4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)OC(C)(C)C)c(OC)c1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CCOC(C)Oc1ccc(C(C)CC)cc1OC
InChIInChI=1S/C16H24O4.2C16H24O3.C15H24O3/c1-7-11(2)12-8-9-13(14(10-12)18-6)19-15(17)20-16(3,4)5;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-6-12(2)13-8-7-9-14(10-13)18-11-15(17)19-16(3,4)5;1-6-11(3)13-8-9-14(15(10-13)16-5)18-12(4)17-7-2/h8-11H,7H2,1-6H3;2*7-10,12H,6,11H2,1-5H3;8-12H,6-7H2,1-5H3
InChIKeyVNNBBXCIBVVCCB-UHFFFAOYSA-N
MW1061.45 g/mol
LogP16.33
Rot. Bonds21

About 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate

4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate (PubChem CID 161347640) has the molecular formula C63H96O13 and a molecular weight of 1061.45 g/mol. Its IUPAC name is 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
PubChem CID161347640
Molecular FormulaC63H96O13
Molecular Weight1061.45 g/mol
Exact Mass1060.69
IUPAC Name4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)OC(C)(C)C)c(OC)c1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CCOC(C)Oc1ccc(C(C)CC)cc1OC
InChIInChI=1S/C16H24O4.2C16H24O3.C15H24O3/c1-7-11(2)12-8-9-13(14(10-12)18-6)19-15(17)20-16(3,4)5;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-6-12(2)13-8-7-9-14(10-13)18-11-15(17)19-16(3,4)5;1-6-11(3)13-8-9-14(15(10-13)16-5)18-12(4)17-7-2/h8-11H,7H2,1-6H3;2*7-10,12H,6,11H2,1-5H3;8-12H,6-7H2,1-5H3
InChIKeyVNNBBXCIBVVCCB-UHFFFAOYSA-N
XLogP16.33
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.45
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate?
The IUPAC name of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate (CID 161347640) is 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate.
What is the SMILES notation for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate?
The canonical SMILES for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate is CCC(C)c1ccc(OC(=O)OC(C)(C)C)c(OC)c1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CCOC(C)Oc1ccc(C(C)CC)cc1OC.
What is the InChIKey of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate?
The InChIKey is VNNBBXCIBVVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.2C16H24O3.C15H24O3/c1-7-11(2)12-8-9-13(14(10-12)18-6)19-15(17)20-16(3,4)5;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-6-12(2)13-8-7-9-14(10-13)18-11-15(17)19-16(3,4)5;1-6-11(3)13-8-9-14(15(10-13)16-5)18-12(4)17-7-2/h8-11H,7H2,1-6H3;2*7-10,12H,6,11H2,1-5H3;8-12H,6-7H2,1-5H3.
What are the key properties of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate?
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate has a molecular weight of 1061.45 g/mol, XLogP of 16.33, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate is sourced from PubChem (CID 161347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).