2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate

C29H36N4O13 — CID 160544072

IUPAC2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C(=O)O)=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C)(C)OC(=O)O
InChIInChI=1S/C15H18N2O6.C14H18N2O7/c1-5-9(4)11-6-10(16(20)21)7-12(17(22)23)14(11)13(8(2)3)15(18)19;1-5-8(2)10-6-9(15(19)20)7-11(16(21)22)12(10)14(3,4)23-13(17)18/h6-7,9H,5H2,1-4H3,(H,18,19);6-8H,5H2,1-4H3,(H,17,18)
InChIKeyQXEKQLAAYOPRQH-UHFFFAOYSA-N
MW648.62 g/mol
LogP7.84
Rot. Bonds12

About 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate

2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate (PubChem CID 160544072) has the molecular formula C29H36N4O13 and a molecular weight of 648.62 g/mol. Its IUPAC name is 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate
PubChem CID160544072
Molecular FormulaC29H36N4O13
Molecular Weight648.62 g/mol
Exact Mass648.23
IUPAC Name2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C(=O)O)=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C)(C)OC(=O)O
InChIInChI=1S/C15H18N2O6.C14H18N2O7/c1-5-9(4)11-6-10(16(20)21)7-12(17(22)23)14(11)13(8(2)3)15(18)19;1-5-8(2)10-6-9(15(19)20)7-11(16(21)22)12(10)14(3,4)23-13(17)18/h6-7,9H,5H2,1-4H3,(H,18,19);6-8H,5H2,1-4H3,(H,17,18)
InChIKeyQXEKQLAAYOPRQH-UHFFFAOYSA-N
XLogP7.84
TPSA256.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 88825730
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
CID 174896989
CID 174896989
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
CID 87992408
CID 6330405
CID 6330405
3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
CID 14207567
2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
CID 57252853
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
CID 158867482

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate?
The IUPAC name of 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate (CID 160544072) is 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate.
What is the SMILES notation for 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate?
The canonical SMILES for 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C(=O)O)=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(C)(C)OC(=O)O.
What is the InChIKey of 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate?
The InChIKey is QXEKQLAAYOPRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6.C14H18N2O7/c1-5-9(4)11-6-10(16(20)21)7-12(17(22)23)14(11)13(8(2)3)15(18)19;1-5-8(2)10-6-9(15(19)20)7-11(16(21)22)12(10)14(3,4)23-13(17)18/h6-7,9H,5H2,1-4H3,(H,18,19);6-8H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate?
2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate has a molecular weight of 648.62 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate is sourced from PubChem (CID 160544072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).