[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium

C16H28NO5+ — CID 88662900

IUPAC[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC=C=O
InChIInChI=1S/C16H27NO5/c1-17(2,3)13-14(12-15(19)20)22-16(21)10-8-6-4-5-7-9-11-18/h9,14H,4-8,10,12-13H2,1-3H3/p+1
InChIKeyVFZPLADIFFEFHK-UHFFFAOYSA-O
MW314.40 g/mol
LogP1.81
Rot. Bonds12

About [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium (PubChem CID 88662900) has the molecular formula C16H28NO5+ and a molecular weight of 314.40 g/mol. Its IUPAC name is [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium
PubChem CID88662900
Molecular FormulaC16H28NO5+
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC=C=O
InChIInChI=1S/C16H27NO5/c1-17(2,3)13-14(12-15(19)20)22-16(21)10-8-6-4-5-7-9-11-18/h9,14H,4-8,10,12-13H2,1-3H3/p+1
InChIKeyVFZPLADIFFEFHK-UHFFFAOYSA-O
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium (CID 88662900) is [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC=C=O.
What is the InChIKey of [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium?
The InChIKey is VFZPLADIFFEFHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO5/c1-17(2,3)13-14(12-15(19)20)22-16(21)10-8-6-4-5-7-9-11-18/h9,14H,4-8,10,12-13H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium has a molecular weight of 314.40 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(9-oxonon-8-enoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 88662900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).