[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate

C18H24N2O4 — CID 102379340

IUPAC[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O4/c1-14(11-12-24-16(3)21)5-4-6-15(2)13-19-17-7-9-18(10-8-17)20(22)23/h6-11,19H,4-5,12-13H2,1-3H3/b14-11+,15-6+
InChIKeyFNMHXWAGYPETJC-QQUWOELUSA-N
MW332.40 g/mol
LogP4.24
Rot. Bonds9

About [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate

[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate (PubChem CID 102379340) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
PubChem CID102379340
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O4/c1-14(11-12-24-16(3)21)5-4-6-15(2)13-19-17-7-9-18(10-8-17)20(22)23/h6-11,19H,4-5,12-13H2,1-3H3/b14-11+,15-6+
InChIKeyFNMHXWAGYPETJC-QQUWOELUSA-N
XLogP4.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
CID 13322670
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
CID 6383941
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate
CID 54328620
1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
CID 13359126
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
CID 57140062
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate (CID 102379340) is [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate?
The InChIKey is FNMHXWAGYPETJC-QQUWOELUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-14(11-12-24-16(3)21)5-4-6-15(2)13-19-17-7-9-18(10-8-17)20(22)23/h6-11,19H,4-5,12-13H2,1-3H3/b14-11+,15-6+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate?
[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate has a molecular weight of 332.40 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate is sourced from PubChem (CID 102379340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).