3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate

C19H35NO7 — CID 156961895

IUPAC3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(O)CCCCCCC(=O)O
InChIInChI=1S/C19H35NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)12-8-10-15(21)9-6-4-5-7-11-17(22)23/h15-16,21H,4-14H2,1-3H3,(H-,22,23,24,25)
InChIKeyVMBDTDYJBZAONM-UHFFFAOYSA-N
MW389.49 g/mol
LogP0.70
Rot. Bonds16

About 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate

3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961895) has the molecular formula C19H35NO7 and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961895
Molecular FormulaC19H35NO7
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Name3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(O)CCCCCCC(=O)O
InChIInChI=1S/C19H35NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)12-8-10-15(21)9-6-4-5-7-11-17(22)23/h15-16,21H,4-14H2,1-3H3,(H-,22,23,24,25)
InChIKeyVMBDTDYJBZAONM-UHFFFAOYSA-N
XLogP0.70
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628
[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
CID 156961600
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[3-carboxy-2-(6-hydroxypentadecanoyloxy)propyl]-trimethylazanium
CID 156962179
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633

Frequently Asked Questions

What is the IUPAC name of 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 156961895) is 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(O)CCCCCCC(=O)O.
What is the InChIKey of 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is VMBDTDYJBZAONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)12-8-10-15(21)9-6-4-5-7-11-17(22)23/h15-16,21H,4-14H2,1-3H3,(H-,22,23,24,25).
What are the key properties of 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 389.49 g/mol, XLogP of 0.70, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).