ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate

C12H19NO4 — CID 144561499

IUPACethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate
SMILESC=C/C(CC(=O)OC)=C(\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C10H13NO4.C2H6/c1-4-6-9(11(13)14)8(5-2)7-10(12)15-3;1-2/h4-6H,2,7H2,1,3H3;1-2H3/b6-4-,9-8-;
InChIKeyAVRUOPGYRCAGBW-WYURWAOTSA-N
MW241.29 g/mol
LogP2.87
Rot. Bonds5

About ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate

ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate (PubChem CID 144561499) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate.

Molecular Properties

Compound Nameethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate
PubChem CID144561499
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate
SMILESC=C/C(CC(=O)OC)=C(\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C10H13NO4.C2H6/c1-4-6-9(11(13)14)8(5-2)7-10(12)15-3;1-2/h4-6H,2,7H2,1,3H3;1-2H3/b6-4-,9-8-;
InChIKeyAVRUOPGYRCAGBW-WYURWAOTSA-N
XLogP2.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate?
The IUPAC name of ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate (CID 144561499) is ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate.
What is the SMILES notation for ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate?
The canonical SMILES for ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate is C=C/C(CC(=O)OC)=C(\C=C/C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate?
The InChIKey is AVRUOPGYRCAGBW-WYURWAOTSA-N. The full InChI is InChI=1S/C10H13NO4.C2H6/c1-4-6-9(11(13)14)8(5-2)7-10(12)15-3;1-2/h4-6H,2,7H2,1,3H3;1-2H3/b6-4-,9-8-;.
What are the key properties of ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate?
ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate has a molecular weight of 241.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate is sourced from PubChem (CID 144561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).