methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate

C14H19NO4 — CID 163940692

IUPACmethyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate
SMILESCC/C=C\C=C/C=C(C(=O)OC)\C(=C/CC)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-4-6-7-8-9-11-12(14(16)19-3)13(10-5-2)15(17)18/h6-11H,4-5H2,1-3H3/b7-6-,9-8-,12-11+,13-10+
InChIKeyRQSFVZUECSGQMR-STDJXMHSSA-N
MW265.31 g/mol
LogP3.18
Rot. Bonds7

About methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate

methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate (PubChem CID 163940692) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate
PubChem CID163940692
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate
SMILESCC/C=C\C=C/C=C(C(=O)OC)\C(=C/CC)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-4-6-7-8-9-11-12(14(16)19-3)13(10-5-2)15(17)18/h6-11H,4-5H2,1-3H3/b7-6-,9-8-,12-11+,13-10+
InChIKeyRQSFVZUECSGQMR-STDJXMHSSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate (CID 163940692) is methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate is CC/C=C\C=C/C=C(C(=O)OC)\C(=C/CC)[N+](=O)[O-].
What is the InChIKey of methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate?
The InChIKey is RQSFVZUECSGQMR-STDJXMHSSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-6-7-8-9-11-12(14(16)19-3)13(10-5-2)15(17)18/h6-11H,4-5H2,1-3H3/b7-6-,9-8-,12-11+,13-10+.
What are the key properties of methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate?
methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate has a molecular weight of 265.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate is sourced from PubChem (CID 163940692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).