3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C21H37NO7 — CID 156962054

IUPAC3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C21H37NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-17(23)12-10-8-6-4-5-7-9-11-13-19(24)25/h10,12,17-18,23H,4-9,11,13-16H2,1-3H3,(H-,24,25,26,27)/b12-10+
InChIKeyWLQZNBSFIALQGI-ZRDIBKRKSA-N
MW415.53 g/mol
LogP1.26
Rot. Bonds17

About 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962054) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962054
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C21H37NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-17(23)12-10-8-6-4-5-7-9-11-13-19(24)25/h10,12,17-18,23H,4-9,11,13-16H2,1-3H3,(H-,24,25,26,27)/b12-10+
InChIKeyWLQZNBSFIALQGI-ZRDIBKRKSA-N
XLogP1.26
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961895
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962054) is 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(O)/C=C/CCCCCCCCC(=O)O.
What is the InChIKey of 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is WLQZNBSFIALQGI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H37NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-17(23)12-10-8-6-4-5-7-9-11-13-19(24)25/h10,12,17-18,23H,4-9,11,13-16H2,1-3H3,(H-,24,25,26,27)/b12-10+.
What are the key properties of 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 415.53 g/mol, XLogP of 1.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).