[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate

C9H13NO4 — CID 154662579

IUPAC[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate
SMILESC/C=C(\C=C/COC(C)=O)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-3-9(7-10(12)13)5-4-6-14-8(2)11/h3-5H,6-7H2,1-2H3/b5-4-,9-3+
InChIKeyJIYJRQFCDHYWLP-SMPMWSNWSA-N
MW199.21 g/mol
LogP1.33
Rot. Bonds5

About [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate

[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate (PubChem CID 154662579) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate
PubChem CID154662579
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate
SMILESC/C=C(\C=C/COC(C)=O)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-3-9(7-10(12)13)5-4-6-14-8(2)11/h3-5H,6-7H2,1-2H3/b5-4-,9-3+
InChIKeyJIYJRQFCDHYWLP-SMPMWSNWSA-N
XLogP1.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
[(E)-3-methyl-4-nitrobut-2-enyl] acetate
CID 12381284
(2,4-Dimethyl-5-nitropent-3-en-2-yl) acetate
CID 54231673
Acetic acid(3-methyl-4-nitro-2-buten-1-yl)ester
CID 54340386
[(2Z,4Z)-2-ethenyl-3-nitrohexa-2,4-dienyl] acetate
CID 89133078
Actic acid (1-nitro-2-hexen-4-yl)ester
CID 131711051
(3E,7E)-3-methyl-6-nitro-5,6-dihydro-2H-oxonin-9-one
CID 144460534
ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate
CID 144731868
ethane;[(2E,3E)-3-nitro-2-prop-2-enylidenehexa-3,5-dienyl] acetate
CID 145416144
ethyl (2E,5E,7Z)-4-methylidene-6-nitronona-2,5,7-trienoate
CID 164131477
methyl (2E,4Z)-7-nitrohepta-2,4-dienoate
CID 11249938
methyl (2E,4E)-7-nitrohepta-2,4-dienoate
CID 101032281

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate?
The IUPAC name of [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate (CID 154662579) is [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate.
What is the SMILES notation for [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate?
The canonical SMILES for [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate is C/C=C(\C=C/COC(C)=O)C[N+](=O)[O-].
What is the InChIKey of [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate?
The InChIKey is JIYJRQFCDHYWLP-SMPMWSNWSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-9(7-10(12)13)5-4-6-14-8(2)11/h3-5H,6-7H2,1-2H3/b5-4-,9-3+.
What are the key properties of [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate?
[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate has a molecular weight of 199.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate is sourced from PubChem (CID 154662579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).