ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate

C20H31NO4 — CID 154211399

IUPACethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
SMILESC=CCCCC=CCC(CC=CCCCC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C20H31NO4/c1-4-7-9-11-13-15-17-20(21(23)24,19(22)25-6-3)18-16-14-12-10-8-5-2/h4-5,13-16H,1-2,6-12,17-18H2,3H3
InChIKeyLHZWUCXIVIKISX-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.17
Rot. Bonds15

About ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate

ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate (PubChem CID 154211399) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate.

Molecular Properties

Compound Nameethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
PubChem CID154211399
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
SMILESC=CCCCC=CCC(CC=CCCCC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C20H31NO4/c1-4-7-9-11-13-15-17-20(21(23)24,19(22)25-6-3)18-16-14-12-10-8-5-2/h4-5,13-16H,1-2,6-12,17-18H2,3H3
InChIKeyLHZWUCXIVIKISX-UHFFFAOYSA-N
XLogP5.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.17
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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Related Compounds

Ethyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
Ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 163851829
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689
ethyl (2R)-2-methyl-2-nitropent-4-enoate
CID 10702731
diethyl (E)-5-ethyl-5-nitrohex-2-enedioate
CID 10754705
diethyl (E)-5-nitro-5-prop-2-enylhex-2-enedioate
CID 10755538
ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
CID 71608285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate?
The IUPAC name of ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate (CID 154211399) is ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate.
What is the SMILES notation for ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate?
The canonical SMILES for ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate is C=CCCCC=CCC(CC=CCCCC=C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate?
The InChIKey is LHZWUCXIVIKISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-7-9-11-13-15-17-20(21(23)24,19(22)25-6-3)18-16-14-12-10-8-5-2/h4-5,13-16H,1-2,6-12,17-18H2,3H3.
What are the key properties of ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate?
ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate has a molecular weight of 349.47 g/mol, XLogP of 5.17, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate is sourced from PubChem (CID 154211399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).