ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate

C13H19NO4 — CID 142805893

IUPACethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate
SMILESC=C/C=C(C(=C/C=C\C)\C(=O)OC)/[N+](=O)[O-].CC
InChIInChI=1S/C11H13NO4.C2H6/c1-4-6-8-9(11(13)16-3)10(7-5-2)12(14)15;1-2/h4-8H,2H2,1,3H3;1-2H3/b6-4-,9-8+,10-7+;
InChIKeyCEMRXSDQJIGXBH-NAJSNDRSSA-N
MW253.30 g/mol
LogP3.03
Rot. Bonds5

About ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate

ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate (PubChem CID 142805893) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate
PubChem CID142805893
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate
SMILESC=C/C=C(C(=C/C=C\C)\C(=O)OC)/[N+](=O)[O-].CC
InChIInChI=1S/C11H13NO4.C2H6/c1-4-6-8-9(11(13)16-3)10(7-5-2)12(14)15;1-2/h4-8H,2H2,1,3H3;1-2H3/b6-4-,9-8+,10-7+;
InChIKeyCEMRXSDQJIGXBH-NAJSNDRSSA-N
XLogP3.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.03
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate?
The IUPAC name of ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate (CID 142805893) is ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate.
What is the SMILES notation for ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate?
The canonical SMILES for ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate is C=C/C=C(C(=C/C=C\C)\C(=O)OC)/[N+](=O)[O-].CC.
What is the InChIKey of ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate?
The InChIKey is CEMRXSDQJIGXBH-NAJSNDRSSA-N. The full InChI is InChI=1S/C11H13NO4.C2H6/c1-4-6-8-9(11(13)16-3)10(7-5-2)12(14)15;1-2/h4-8H,2H2,1,3H3;1-2H3/b6-4-,9-8+,10-7+;.
What are the key properties of ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate?
ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate has a molecular weight of 253.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate is sourced from PubChem (CID 142805893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).