methyl (E)-6-nitrododec-3-enoate

C13H23NO4 — CID 12032082

IUPACmethyl (E)-6-nitrododec-3-enoate
SMILESCCCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-9-12(14(16)17)10-7-8-11-13(15)18-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyLWHPCTPFUYIMCI-BQYQJAHWSA-N
MW257.33 g/mol
LogP3.11
Rot. Bonds10

About methyl (E)-6-nitrododec-3-enoate

methyl (E)-6-nitrododec-3-enoate (PubChem CID 12032082) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (E)-6-nitrododec-3-enoate.

Molecular Properties

Compound Namemethyl (E)-6-nitrododec-3-enoate
PubChem CID12032082
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (E)-6-nitrododec-3-enoate
SMILESCCCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-9-12(14(16)17)10-7-8-11-13(15)18-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyLWHPCTPFUYIMCI-BQYQJAHWSA-N
XLogP3.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-nitrododec-3-enoate?
The IUPAC name of methyl (E)-6-nitrododec-3-enoate (CID 12032082) is methyl (E)-6-nitrododec-3-enoate.
What is the SMILES notation for methyl (E)-6-nitrododec-3-enoate?
The canonical SMILES for methyl (E)-6-nitrododec-3-enoate is CCCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-6-nitrododec-3-enoate?
The InChIKey is LWHPCTPFUYIMCI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-4-5-6-9-12(14(16)17)10-7-8-11-13(15)18-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-6-nitrododec-3-enoate?
methyl (E)-6-nitrododec-3-enoate has a molecular weight of 257.33 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-nitrododec-3-enoate is sourced from PubChem (CID 12032082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).