[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate

C12H18N2O6 — CID 163139037

IUPAC[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate
SMILESCCC(C)c1cc(N(O)O)cc(N(O)O)c1OC(C)=O
InChIInChI=1S/C12H18N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7,16-19H,4H2,1-3H3
InChIKeyJBMLIXMERQMUHM-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.30
Rot. Bonds5

About [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate

[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate (PubChem CID 163139037) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate.

Molecular Properties

Compound Name[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate
PubChem CID163139037
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate
SMILESCCC(C)c1cc(N(O)O)cc(N(O)O)c1OC(C)=O
InChIInChI=1S/C12H18N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7,16-19H,4H2,1-3H3
InChIKeyJBMLIXMERQMUHM-UHFFFAOYSA-N
XLogP2.30
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
3-acetyloxy-4-butan-2-ylbenzoic acid
CID 167317141
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
CID 19872930
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356
1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine
CID 3589043
2-butan-2-yl-4-methoxy-6-methylbenzoic acid
CID 129157723

Frequently Asked Questions

What is the IUPAC name of [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate?
The IUPAC name of [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate (CID 163139037) is [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate.
What is the SMILES notation for [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate?
The canonical SMILES for [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate is CCC(C)c1cc(N(O)O)cc(N(O)O)c1OC(C)=O.
What is the InChIKey of [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate?
The InChIKey is JBMLIXMERQMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7,16-19H,4H2,1-3H3.
What are the key properties of [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate?
[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate has a molecular weight of 286.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate is sourced from PubChem (CID 163139037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).