6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate

C16H21NO7 — CID 18008793

IUPAC6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCCOC(C)=O
InChIInChI=1S/C16H21NO7/c1-12(19)23-7-5-3-4-6-8-24-16-10-14(17(20)21)13(11-18)9-15(16)22-2/h9-11H,3-8H2,1-2H3
InChIKeyCMJCPMNWGGHVRX-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.92
Rot. Bonds11

About 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate

6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate (PubChem CID 18008793) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate.

Molecular Properties

Compound Name6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
PubChem CID18008793
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCCOC(C)=O
InChIInChI=1S/C16H21NO7/c1-12(19)23-7-5-3-4-6-8-24-16-10-14(17(20)21)13(11-18)9-15(16)22-2/h9-11H,3-8H2,1-2H3
InChIKeyCMJCPMNWGGHVRX-UHFFFAOYSA-N
XLogP2.92
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615

Frequently Asked Questions

What is the IUPAC name of 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate?
The IUPAC name of 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate (CID 18008793) is 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate.
What is the SMILES notation for 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate?
The canonical SMILES for 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate is COc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCCOC(C)=O.
What is the InChIKey of 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate?
The InChIKey is CMJCPMNWGGHVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-12(19)23-7-5-3-4-6-8-24-16-10-14(17(20)21)13(11-18)9-15(16)22-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate?
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate has a molecular weight of 339.34 g/mol, XLogP of 2.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate is sourced from PubChem (CID 18008793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).