[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium

C15H26NO7+ — CID 156962657

IUPAC[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)C/C=C/CC(O)CC(=O)O
InChIInChI=1S/C15H25NO7/c1-16(2,3)10-12(9-14(20)21)23-15(22)7-5-4-6-11(17)8-13(18)19/h4-5,11-12,17H,6-10H2,1-3H3,(H-,18,19,20,21)/p+1/b5-4+
InChIKeyNKAGGIIZXFTAEV-SNAWJCMRSA-O
MW332.37 g/mol
LogP0.25
Rot. Bonds11

About [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156962657) has the molecular formula C15H26NO7+ and a molecular weight of 332.37 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium
PubChem CID156962657
Molecular FormulaC15H26NO7+
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)C/C=C/CC(O)CC(=O)O
InChIInChI=1S/C15H25NO7/c1-16(2,3)10-12(9-14(20)21)23-15(22)7-5-4-6-11(17)8-13(18)19/h4-5,11-12,17H,6-10H2,1-3H3,(H-,18,19,20,21)/p+1/b5-4+
InChIKeyNKAGGIIZXFTAEV-SNAWJCMRSA-O
XLogP0.25
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium
CID 156962729
[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-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
CID 156962606
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464491
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
CID 156962596

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium (CID 156962657) is [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)C/C=C/CC(O)CC(=O)O.
What is the InChIKey of [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is NKAGGIIZXFTAEV-SNAWJCMRSA-O. The full InChI is InChI=1S/C15H25NO7/c1-16(2,3)10-12(9-14(20)21)23-15(22)7-5-4-6-11(17)8-13(18)19/h4-5,11-12,17H,6-10H2,1-3H3,(H-,18,19,20,21)/p+1/b5-4+.
What are the key properties of [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 332.37 g/mol, XLogP of 0.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).