(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid

C18H24N2O6 — CID 88828983

IUPAC(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid
SMILESCCCCCC(CC)C(/C=C/C(=O)O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-3-5-6-8-13(4-2)14(11-12-17(21)22)18-15(19(23)24)9-7-10-16(18)20(25)26/h7,9-14H,3-6,8H2,1-2H3,(H,21,22)/b12-11+
InChIKeyOLNRBBUUPPECPL-VAWYXSNFSA-N
MW364.40 g/mol
LogP4.83
Rot. Bonds11

About (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid

(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid (PubChem CID 88828983) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid
PubChem CID88828983
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid
SMILESCCCCCC(CC)C(/C=C/C(=O)O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-3-5-6-8-13(4-2)14(11-12-17(21)22)18-15(19(23)24)9-7-10-16(18)20(25)26/h7,9-14H,3-6,8H2,1-2H3,(H,21,22)/b12-11+
InChIKeyOLNRBBUUPPECPL-VAWYXSNFSA-N
XLogP4.83
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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CID 106987303
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2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
CID 88764989
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(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
CID 88631584
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
(2-nitrophenyl) hexadecanoate
CID 4072416
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
2-dodecyl-3-nitrobenzamide
CID 151255617

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid?
The IUPAC name of (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid (CID 88828983) is (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid is CCCCCC(CC)C(/C=C/C(=O)O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid?
The InChIKey is OLNRBBUUPPECPL-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-5-6-8-13(4-2)14(11-12-17(21)22)18-15(19(23)24)9-7-10-16(18)20(25)26/h7,9-14H,3-6,8H2,1-2H3,(H,21,22)/b12-11+.
What are the key properties of (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid?
(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid is sourced from PubChem (CID 88828983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).