ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate

C12H17NO4 — CID 71608285

IUPACethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
SMILESC=C/C=C/CC(CC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-4-7-8-10-12(9-5-2,13(15)16)11(14)17-6-3/h4-5,7-8H,1-2,6,9-10H2,3H3/b8-7+
InChIKeySRSNOEDSACKJTN-BQYQJAHWSA-N
MW239.27 g/mol
LogP2.27
Rot. Bonds8

About ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate

ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate (PubChem CID 71608285) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
PubChem CID71608285
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
SMILESC=C/C=C/CC(CC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-4-7-8-10-12(9-5-2,13(15)16)11(14)17-6-3/h4-5,7-8H,1-2,6,9-10H2,3H3/b8-7+
InChIKeySRSNOEDSACKJTN-BQYQJAHWSA-N
XLogP2.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

Ethyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
Ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
CID 154211399
Methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 154243142
Ethyl 6-methyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 173569345
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
Methyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 101837584

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate?
The IUPAC name of ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate (CID 71608285) is ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate.
What is the SMILES notation for ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate?
The canonical SMILES for ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate is C=C/C=C/CC(CC=C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate?
The InChIKey is SRSNOEDSACKJTN-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7-8-10-12(9-5-2,13(15)16)11(14)17-6-3/h4-5,7-8H,1-2,6,9-10H2,3H3/b8-7+.
What are the key properties of ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate?
ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate has a molecular weight of 239.27 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate is sourced from PubChem (CID 71608285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).