(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid

C18H24N2O6 — CID 88764989

IUPAC(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])c(C/C=C/C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-3-4-5-6-8-13(2)14-11-16(19(23)24)15(9-7-10-18(21)22)17(12-14)20(25)26/h7,10-13H,3-6,8-9H2,1-2H3,(H,21,22)/b10-7+
InChIKeyGMRLUOUFKIBHMQ-JXMROGBWSA-N
MW364.40 g/mol
LogP4.76
Rot. Bonds11

About (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid

(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid (PubChem CID 88764989) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
PubChem CID88764989
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])c(C/C=C/C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-3-4-5-6-8-13(2)14-11-16(19(23)24)15(9-7-10-18(21)22)17(12-14)20(25)26/h7,10-13H,3-6,8-9H2,1-2H3,(H,21,22)/b10-7+
InChIKeyGMRLUOUFKIBHMQ-JXMROGBWSA-N
XLogP4.76
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 ≤ 54.76
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

(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
CID 100994732
(Z)-5-methylundec-2-enoic acid
CID 155211364
5-nonan-2-ylbenzene-1,3-diol
CID 15347172
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
1-hexan-2-yl-4-nitrobenzene
CID 57119541
10-methylheptadec-2-enoic acid
CID 176885853
(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid
CID 88828983
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid (CID 88764989) is (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid is CCCCCCC(C)c1cc([N+](=O)[O-])c(C/C=C/C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid?
The InChIKey is GMRLUOUFKIBHMQ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-4-5-6-8-13(2)14-11-16(19(23)24)15(9-7-10-18(21)22)17(12-14)20(25)26/h7,10-13H,3-6,8-9H2,1-2H3,(H,21,22)/b10-7+.
What are the key properties of (E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid?
(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.76, 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-dinitro-4-octan-2-ylphenyl)but-2-enoic acid is sourced from PubChem (CID 88764989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).