1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene

C17H25NO4 — CID 13359126

IUPAC1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
SMILESCOC(C)(C)CCC/C(C)=C/COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO4/c1-14(6-5-12-17(2,3)21-4)11-13-22-16-9-7-15(8-10-16)18(19)20/h7-11H,5-6,12-13H2,1-4H3/b14-11+
InChIKeyCMWVDVGVRHVUMP-SDNWHVSQSA-N
MW307.39 g/mol
LogP4.52
Rot. Bonds9

About 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene

1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene (PubChem CID 13359126) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
PubChem CID13359126
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
SMILESCOC(C)(C)CCC/C(C)=C/COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO4/c1-14(6-5-12-17(2,3)21-4)11-13-22-16-9-7-15(8-10-16)18(19)20/h7-11H,5-6,12-13H2,1-4H3/b14-11+
InChIKeyCMWVDVGVRHVUMP-SDNWHVSQSA-N
XLogP4.52
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
CID 122234621
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
CID 57140062
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 171976349
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
CID 102379340
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-nitrophenoxy)acetamide
CID 115869814

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene?
The IUPAC name of 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene (CID 13359126) is 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene?
The canonical SMILES for 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene is COC(C)(C)CCC/C(C)=C/COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene?
The InChIKey is CMWVDVGVRHVUMP-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H25NO4/c1-14(6-5-12-17(2,3)21-4)11-13-22-16-9-7-15(8-10-16)18(19)20/h7-11H,5-6,12-13H2,1-4H3/b14-11+.
What are the key properties of 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene?
1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene has a molecular weight of 307.39 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene is sourced from PubChem (CID 13359126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).