methyl (E)-6-acetyloxy-2-nitrohex-4-enoate

C9H13NO6 — CID 13331838

IUPACmethyl (E)-6-acetyloxy-2-nitrohex-4-enoate
SMILESCOC(=O)C(C/C=C/COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-7(11)16-6-4-3-5-8(10(13)14)9(12)15-2/h3-4,8H,5-6H2,1-2H3/b4-3+
InChIKeyLFFSPUVJWZFKAQ-ONEGZZNKSA-N
MW231.20 g/mol
LogP0.31
Rot. Bonds6

About methyl (E)-6-acetyloxy-2-nitrohex-4-enoate

methyl (E)-6-acetyloxy-2-nitrohex-4-enoate (PubChem CID 13331838) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl (E)-6-acetyloxy-2-nitrohex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-acetyloxy-2-nitrohex-4-enoate
PubChem CID13331838
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl (E)-6-acetyloxy-2-nitrohex-4-enoate
SMILESCOC(=O)C(C/C=C/COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-7(11)16-6-4-3-5-8(10(13)14)9(12)15-2/h3-4,8H,5-6H2,1-2H3/b4-3+
InChIKeyLFFSPUVJWZFKAQ-ONEGZZNKSA-N
XLogP0.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
ethyl (E)-5-ethoxy-2-nitropent-4-enoate
CID 13218044
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
[(E)-3-acetyloxy-2-nitrohex-4-enyl] acetate
CID 20447344
(3-Acetyloxy-2-nitrohex-4-enyl) acetate
CID 53885772
methyl (E)-2-nitrohex-4-enoate
CID 121272402
Methyl 2-nitrohex-4-enoate
CID 141502989
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-acetyloxy-2-nitrohex-4-enoate?
The IUPAC name of methyl (E)-6-acetyloxy-2-nitrohex-4-enoate (CID 13331838) is methyl (E)-6-acetyloxy-2-nitrohex-4-enoate.
What is the SMILES notation for methyl (E)-6-acetyloxy-2-nitrohex-4-enoate?
The canonical SMILES for methyl (E)-6-acetyloxy-2-nitrohex-4-enoate is COC(=O)C(C/C=C/COC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (E)-6-acetyloxy-2-nitrohex-4-enoate?
The InChIKey is LFFSPUVJWZFKAQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO6/c1-7(11)16-6-4-3-5-8(10(13)14)9(12)15-2/h3-4,8H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-6-acetyloxy-2-nitrohex-4-enoate?
methyl (E)-6-acetyloxy-2-nitrohex-4-enoate has a molecular weight of 231.20 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-acetyloxy-2-nitrohex-4-enoate is sourced from PubChem (CID 13331838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).