butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate

C17H26O6 — CID 67234914

IUPACbutane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
SMILESCCCC.Cc1cc(C(C)(C)C)cc(OC(=O)O)c1OC(=O)O
InChIInChI=1S/C13H16O6.C4H10/c1-7-5-8(13(2,3)4)6-9(18-11(14)15)10(7)19-12(16)17;1-3-4-2/h5-6H,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3
InChIKeyUNBMCIXXYYLFGJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.21
Rot. Bonds3

About butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate

butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate (PubChem CID 67234914) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Namebutane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
PubChem CID67234914
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namebutane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
SMILESCCCC.Cc1cc(C(C)(C)C)cc(OC(=O)O)c1OC(=O)O
InChIInChI=1S/C13H16O6.C4H10/c1-7-5-8(13(2,3)4)6-9(18-11(14)15)10(7)19-12(16)17;1-3-4-2/h5-6H,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3
InChIKeyUNBMCIXXYYLFGJ-UHFFFAOYSA-N
XLogP5.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate
CID 88682749
(2-hydroxy-4-methoxy-3,6-dimethylphenyl) hydrogen carbonate
CID 87860569
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
CID 150763593
[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300048
1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
CID 59083873
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338

Frequently Asked Questions

What is the IUPAC name of butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate?
The IUPAC name of butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate (CID 67234914) is butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate.
What is the SMILES notation for butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate?
The canonical SMILES for butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate is CCCC.Cc1cc(C(C)(C)C)cc(OC(=O)O)c1OC(=O)O.
What is the InChIKey of butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate?
The InChIKey is UNBMCIXXYYLFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6.C4H10/c1-7-5-8(13(2,3)4)6-9(18-11(14)15)10(7)19-12(16)17;1-3-4-2/h5-6H,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3.
What are the key properties of butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate?
butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate has a molecular weight of 326.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 67234914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).