(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate

C16H23NO6 — CID 142332229

IUPAC(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
SMILESCOC(C)(C)CCOC(C)(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO6/c1-15(2,21-5)10-11-22-16(3,4)14(18)23-13-8-6-12(7-9-13)17(19)20/h6-9H,10-11H2,1-5H3
InChIKeyISKOEWIGZDOIGX-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.11
Rot. Bonds8

About (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate

(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate (PubChem CID 142332229) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
PubChem CID142332229
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
SMILESCOC(C)(C)CCOC(C)(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO6/c1-15(2,21-5)10-11-22-16(3,4)14(18)23-13-8-6-12(7-9-13)17(19)20/h6-9H,10-11H2,1-5H3
InChIKeyISKOEWIGZDOIGX-UHFFFAOYSA-N
XLogP3.11
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823
[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
CID 130394501
sodium (4-nitrophenyl) carbonate
CID 172808838
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate
CID 174616222
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
CID 13359126
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate?
The IUPAC name of (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate (CID 142332229) is (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate.
What is the SMILES notation for (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate?
The canonical SMILES for (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate is COC(C)(C)CCOC(C)(C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate?
The InChIKey is ISKOEWIGZDOIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-15(2,21-5)10-11-22-16(3,4)14(18)23-13-8-6-12(7-9-13)17(19)20/h6-9H,10-11H2,1-5H3.
What are the key properties of (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate?
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate has a molecular weight of 325.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate is sourced from PubChem (CID 142332229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).