1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene

C22H24N2O6 — CID 88603846

IUPAC1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene
SMILESCC(C)=CCC/C(C)=C/C(Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-16(2)9-8-10-17(3)15-22(29-20-13-6-4-11-18(20)23(25)26)30-21-14-7-5-12-19(21)24(27)28/h4-7,9,11-15,22H,8,10H2,1-3H3/b17-15+
InChIKeyMYDJJNKFHOZSMM-BMRADRMJSA-N
MW412.44 g/mol
LogP5.98
Rot. Bonds10

About 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene

1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene (PubChem CID 88603846) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene
PubChem CID88603846
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene
SMILESCC(C)=CCC/C(C)=C/C(Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-16(2)9-8-10-17(3)15-22(29-20-13-6-4-11-18(20)23(25)26)30-21-14-7-5-12-19(21)24(27)28/h4-7,9,11-15,22H,8,10H2,1-3H3/b17-15+
InChIKeyMYDJJNKFHOZSMM-BMRADRMJSA-N
XLogP5.98
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
CID 535330
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(2-nitrophenyl) hexadecanoate
CID 4072416
2-(2-nitrophenoxy)propanenitrile
CID 60625801
1-(difluoromethoxy)-2-nitrobenzene;2-nitrophenol
CID 141028739
(2-nitrophenyl) pent-4-ynoate
CID 137365147
3-(2-nitrophenoxy)butanenitrile
CID 114995184
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
(2R)-2-(2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 9205576

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene?
The IUPAC name of 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene (CID 88603846) is 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene?
The canonical SMILES for 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene is CC(C)=CCC/C(C)=C/C(Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene?
The InChIKey is MYDJJNKFHOZSMM-BMRADRMJSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-16(2)9-8-10-17(3)15-22(29-20-13-6-4-11-18(20)23(25)26)30-21-14-7-5-12-19(21)24(27)28/h4-7,9,11-15,22H,8,10H2,1-3H3/b17-15+.
What are the key properties of 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene?
1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene has a molecular weight of 412.44 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene is sourced from PubChem (CID 88603846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).