3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate

C21H39NO4 — CID 57353952

IUPAC3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3
InChIKeyNNCBVXBBLABOCB-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.22
Rot. Bonds16

About 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate

3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 57353952) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID57353952
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3
InChIKeyNNCBVXBBLABOCB-UHFFFAOYSA-N
XLogP3.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558

Frequently Asked Questions

What is the IUPAC name of 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate (CID 57353952) is 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is NNCBVXBBLABOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3.
What are the key properties of 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate?
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 369.55 g/mol, XLogP of 3.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 57353952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).