[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate

C18H24N2O6 — CID 24718

IUPAC[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
SMILESCC=CC(=O)Oc1c([N+](=O)[O-])cc(C(C)(C)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-6-7-16(21)26-17-14(19(22)23)10-13(11-15(17)20(24)25)18(4,5)9-8-12(2)3/h6-7,10-12H,8-9H2,1-5H3
InChIKeyWHZYVMOARRCVLT-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.70
Rot. Bonds8

About [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate

[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate (PubChem CID 24718) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate.

Molecular Properties

Compound Name[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
PubChem CID24718
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
SMILESCC=CC(=O)Oc1c([N+](=O)[O-])cc(C(C)(C)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-6-7-16(21)26-17-14(19(22)23)10-13(11-15(17)20(24)25)18(4,5)9-8-12(2)3/h6-7,10-12H,8-9H2,1-5H3
InChIKeyWHZYVMOARRCVLT-UHFFFAOYSA-N
XLogP4.70
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518
(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
CID 22975829
(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
CID 22954278
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
(2,3-dinitrophenyl) but-2-enoate
CID 54248471
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
CID 174420735
[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
CID 139920341
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate?
The IUPAC name of [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate (CID 24718) is [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate.
What is the SMILES notation for [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate?
The canonical SMILES for [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate is CC=CC(=O)Oc1c([N+](=O)[O-])cc(C(C)(C)CCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate?
The InChIKey is WHZYVMOARRCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-6-7-16(21)26-17-14(19(22)23)10-13(11-15(17)20(24)25)18(4,5)9-8-12(2)3/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate?
[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate is sourced from PubChem (CID 24718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).