3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C18H31NO6 — CID 156961675

IUPAC3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC/C=C/CCCC(=O)O
InChIInChI=1S/C18H31NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-5,15H,6-14H2,1-3H3,(H-,20,21,22,23)/b5-4+
InChIKeyZJOUXSYZMKVKKA-SNAWJCMRSA-N
MW357.45 g/mol
LogP1.12
Rot. Bonds14

About 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961675) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961675
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC/C=C/CCCC(=O)O
InChIInChI=1S/C18H31NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-5,15H,6-14H2,1-3H3,(H-,20,21,22,23)/b5-4+
InChIKeyZJOUXSYZMKVKKA-SNAWJCMRSA-N
XLogP1.12
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279
3-[(5E,9E)-11-carboxyundeca-5,9-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961834
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961844
3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962054

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961675) is 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC/C=C/CCCC(=O)O.
What is the InChIKey of 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZJOUXSYZMKVKKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H31NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-5,15H,6-14H2,1-3H3,(H-,20,21,22,23)/b5-4+.
What are the key properties of 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 357.45 g/mol, XLogP of 1.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).