ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate

C13H21NO4 — CID 144731868

IUPACethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate
SMILESC=C/C=C(C(=C/CC)\COC(C)=O)/[N+](=O)[O-].CC
InChIInChI=1S/C11H15NO4.C2H6/c1-4-6-10(8-16-9(3)13)11(7-5-2)12(14)15;1-2/h5-7H,2,4,8H2,1,3H3;1-2H3/b10-6-,11-7+;
InChIKeyNBOZPZUHRNWJKZ-MGEBMGQVSA-N
MW255.31 g/mol
LogP3.26
Rot. Bonds6

About ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate

ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate (PubChem CID 144731868) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate.

Molecular Properties

Compound Nameethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate
PubChem CID144731868
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate
SMILESC=C/C=C(C(=C/CC)\COC(C)=O)/[N+](=O)[O-].CC
InChIInChI=1S/C11H15NO4.C2H6/c1-4-6-10(8-16-9(3)13)11(7-5-2)12(14)15;1-2/h5-7H,2,4,8H2,1,3H3;1-2H3/b10-6-,11-7+;
InChIKeyNBOZPZUHRNWJKZ-MGEBMGQVSA-N
XLogP3.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.26
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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Related Compounds

Magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;chloride
CID 12169635
ethyl (2Z,3E)-4-methyl-3-nitro-2-(1-nitroethylidene)hexa-3,5-dienoate
CID 89071267
ethyl (2Z,4E)-2,6-dimethyl-3,5-dinitrohepta-2,4,6-trienoate
CID 89071271
[(2Z,4Z)-2-ethenyl-3-nitrohexa-2,4-dienyl] acetate
CID 89133078
methyl (3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoate
CID 126595759
[(2E,3E)-2-ethylidene-3-nitrosohexa-3,5-dienyl] 2-methylpropanoate
CID 132204722
[(2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienyl] carbamate
CID 132226183
methyl (2E,4Z,5Z)-4-(1-nitropropylidene)octa-2,5-dienoate
CID 137504507
[(2E,3E)-3-nitroso-2-prop-2-enylidenehexa-3,5-dienyl] 2-methylpropanoate
CID 139318160
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (E)-3-(5-nitrocyclohepta-1,4,6-trien-1-yl)prop-2-enoate
CID 141988370
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 ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate?
The IUPAC name of ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate (CID 144731868) is ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate.
What is the SMILES notation for ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate?
The canonical SMILES for ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate is C=C/C=C(C(=C/CC)\COC(C)=O)/[N+](=O)[O-].CC.
What is the InChIKey of ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate?
The InChIKey is NBOZPZUHRNWJKZ-MGEBMGQVSA-N. The full InChI is InChI=1S/C11H15NO4.C2H6/c1-4-6-10(8-16-9(3)13)11(7-5-2)12(14)15;1-2/h5-7H,2,4,8H2,1,3H3;1-2H3/b10-6-,11-7+;.
What are the key properties of ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate?
ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate has a molecular weight of 255.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,3E)-3-nitro-2-propylidenehexa-3,5-dienyl] acetate is sourced from PubChem (CID 144731868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).