[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium

C16H30NO5+ — CID 156962729

IUPAC[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium
SMILESCCCC(O)C/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h6-7,13-14,18H,5,8-12H2,1-4H3/p+1/b7-6+
InChIKeyGVVWHMARXUIYDC-VOTSOKGWSA-O
MW316.42 g/mol
LogP1.58
Rot. Bonds11

About [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156962729) has the molecular formula C16H30NO5+ and a molecular weight of 316.42 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium
PubChem CID156962729
Molecular FormulaC16H30NO5+
Molecular Weight316.42 g/mol
Exact Mass316.21
IUPAC Name[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium
SMILESCCCC(O)C/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h6-7,13-14,18H,5,8-12H2,1-4H3/p+1/b7-6+
InChIKeyGVVWHMARXUIYDC-VOTSOKGWSA-O
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium
CID 156962657
[3-carboxy-2-[(5E,9E)-3-hydroxytrideca-5,9-dienoyl]oxypropyl]-trimethylazanium
CID 156961969
[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
CID 156961552
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156961979
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
CID 156962596
[3-carboxy-2-(6-hydroxypentadecanoyloxy)propyl]-trimethylazanium
CID 156962179
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium (CID 156962729) is [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium is CCCC(O)C/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is GVVWHMARXUIYDC-VOTSOKGWSA-O. The full InChI is InChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h6-7,13-14,18H,5,8-12H2,1-4H3/p+1/b7-6+.
What are the key properties of [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 316.42 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).