methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate

C14H21NO4 — CID 101156708

IUPACmethyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
SMILESCOC(=O)/C=C/C/C=C\CCCC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(16)19-2/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-,12-10+,13-11+
InChIKeyBJSYUTPNRJIGGI-BYKUVHOQSA-N
MW267.32 g/mol
LogP3.40
Rot. Bonds9

About methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate

methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate (PubChem CID 101156708) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate.

Molecular Properties

Compound Namemethyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
PubChem CID101156708
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
SMILESCOC(=O)/C=C/C/C=C\CCCC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(16)19-2/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-,12-10+,13-11+
InChIKeyBJSYUTPNRJIGGI-BYKUVHOQSA-N
XLogP3.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.40
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': 'Michael_acceptor_1', '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

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (Z)-3-nitrohept-2-enoate
CID 134893615
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
methyl (2Z,6Z,12E)-13-nitrotetradeca-2,6,12-trienoate
CID 101262435
Ethyl 2-nitrooct-2-enoate
CID 87260601
methyl (2E,4Z,5Z)-4-(1-nitropropylidene)octa-2,5-dienoate
CID 137504507
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
CID 142285581

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate?
The IUPAC name of methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate (CID 101156708) is methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate.
What is the SMILES notation for methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate?
The canonical SMILES for methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate is COC(=O)/C=C/C/C=C\CCCC/C=C(\C)[N+](=O)[O-].
What is the InChIKey of methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate?
The InChIKey is BJSYUTPNRJIGGI-BYKUVHOQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(16)19-2/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-,12-10+,13-11+.
What are the key properties of methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate?
methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate has a molecular weight of 267.32 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate is sourced from PubChem (CID 101156708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).