oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium

C15H28N2O2 — CID 177463291

IUPACoxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium
SMILESCCCC/C=C(CCCCC)\[N+]([O-])=N\[C@@H](C)C(C)=O
InChIInChI=1S/C15H28N2O2/c1-5-7-9-11-15(12-10-8-6-2)17(19)16-13(3)14(4)18/h11,13H,5-10,12H2,1-4H3/b15-11-,17-16-/t13-/m0/s1
InChIKeyVOYULNYVWMPZPR-RCVMXZHNSA-N
MW268.40 g/mol
LogP4.58
Rot. Bonds10

About oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium

oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium (PubChem CID 177463291) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium.

Molecular Properties

Compound Nameoxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium
PubChem CID177463291
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nameoxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium
SMILESCCCC/C=C(CCCCC)\[N+]([O-])=N\[C@@H](C)C(C)=O
InChIInChI=1S/C15H28N2O2/c1-5-7-9-11-15(12-10-8-6-2)17(19)16-13(3)14(4)18/h11,13H,5-10,12H2,1-4H3/b15-11-,17-16-/t13-/m0/s1
InChIKeyVOYULNYVWMPZPR-RCVMXZHNSA-N
XLogP4.58
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-nitroundec-5-ene
CID 543366
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(E)-10-nitrooctadec-9-enoate
CID 170987938
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(Z)-10-nitroicos-9-enal
CID 89267084
(E)-3-methyl-2-nitrosooct-3-ene
CID 135191859
2-nitrooct-1-en-1-ol
CID 88545511
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
2-pentylideneoctanal
CID 57053473
(E)-3-methyldodec-2-en-4-one
CID 102121544
1-nitroheptadecan-1-one
CID 140981948

Frequently Asked Questions

What is the IUPAC name of oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium?
The IUPAC name of oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium (CID 177463291) is oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium.
What is the SMILES notation for oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium?
The canonical SMILES for oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium is CCCC/C=C(CCCCC)\[N+]([O-])=N\[C@@H](C)C(C)=O.
What is the InChIKey of oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium?
The InChIKey is VOYULNYVWMPZPR-RCVMXZHNSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-7-9-11-15(12-10-8-6-2)17(19)16-13(3)14(4)18/h11,13H,5-10,12H2,1-4H3/b15-11-,17-16-/t13-/m0/s1.
What are the key properties of oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium?
oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium has a molecular weight of 268.40 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-[(2S)-3-oxobutan-2-yl]imino-[(Z)-undec-5-en-6-yl]azanium is sourced from PubChem (CID 177463291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).