[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid

C33H56N2O6 — CID 143889007

IUPAC[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid
SMILESCC(CCCC(=O)O)O[N+](=O)[O-].CC/C=C\CCCC(=O)NCC.CCCC(/C=C/CCCc1ccccc1)CC
InChIInChI=1S/C17H26.C10H19NO.C6H11NO5/c1-3-11-16(4-2)12-7-5-8-13-17-14-9-6-10-15-17;1-3-5-6-7-8-9-10(12)11-4-2;1-5(12-7(10)11)3-2-4-6(8)9/h6-7,9-10,12,14-16H,3-5,8,11,13H2,1-2H3;5-6H,3-4,7-9H2,1-2H3,(H,11,12);5H,2-4H2,1H3,(H,8,9)/b12-7+;6-5-;
InChIKeyAHMPVLRJWFBNOJ-SKVMQRLHSA-N
MW576.82 g/mol
LogP8.49
Rot. Bonds20

About [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid

[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid (PubChem CID 143889007) has the molecular formula C33H56N2O6 and a molecular weight of 576.82 g/mol. Its IUPAC name is [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid.

Molecular Properties

Compound Name[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid
PubChem CID143889007
Molecular FormulaC33H56N2O6
Molecular Weight576.82 g/mol
Exact Mass576.41
IUPAC Name[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid
SMILESCC(CCCC(=O)O)O[N+](=O)[O-].CC/C=C\CCCC(=O)NCC.CCCC(/C=C/CCCc1ccccc1)CC
InChIInChI=1S/C17H26.C10H19NO.C6H11NO5/c1-3-11-16(4-2)12-7-5-8-13-17-14-9-6-10-15-17;1-3-5-6-7-8-9-10(12)11-4-2;1-5(12-7(10)11)3-2-4-6(8)9/h6-7,9-10,12,14-16H,3-5,8,11,13H2,1-2H3;5-6H,3-4,7-9H2,1-2H3,(H,11,12);5H,2-4H2,1H3,(H,8,9)/b12-7+;6-5-;
InChIKeyAHMPVLRJWFBNOJ-SKVMQRLHSA-N
XLogP8.49
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
CID 123591994
10-methyl-15-phenylpentadec-8-enoic acid
CID 70475145
N-ethyl-6-phenylhexanamide
CID 70953257
(Z)-N-ethylhept-5-enamide;6-ethyl-1-phenyloctan-3-one
CID 142233092
1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate
CID 90817304
ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol
CID 143548542
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate
CID 143381067
methyl (E)-8-phenyloct-4-enoate
CID 167272629
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
CID 66900280

Frequently Asked Questions

What is the IUPAC name of [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid?
The IUPAC name of [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid (CID 143889007) is [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid.
What is the SMILES notation for [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid?
The canonical SMILES for [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid is CC(CCCC(=O)O)O[N+](=O)[O-].CC/C=C\CCCC(=O)NCC.CCCC(/C=C/CCCc1ccccc1)CC.
What is the InChIKey of [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid?
The InChIKey is AHMPVLRJWFBNOJ-SKVMQRLHSA-N. The full InChI is InChI=1S/C17H26.C10H19NO.C6H11NO5/c1-3-11-16(4-2)12-7-5-8-13-17-14-9-6-10-15-17;1-3-5-6-7-8-9-10(12)11-4-2;1-5(12-7(10)11)3-2-4-6(8)9/h6-7,9-10,12,14-16H,3-5,8,11,13H2,1-2H3;5-6H,3-4,7-9H2,1-2H3,(H,11,12);5H,2-4H2,1H3,(H,8,9)/b12-7+;6-5-;.
What are the key properties of [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid?
[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid has a molecular weight of 576.82 g/mol, XLogP of 8.49, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid is sourced from PubChem (CID 143889007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).