3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C17H31NO4 — CID 118855868

IUPAC3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3/b12-11+
InChIKeyMITAQTMTDSXVQD-VAWYXSNFSA-N
MW313.44 g/mol
LogP1.66
Rot. Bonds12

About 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 118855868) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID118855868
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3/b12-11+
InChIKeyMITAQTMTDSXVQD-VAWYXSNFSA-N
XLogP1.66
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 118855868) is 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MITAQTMTDSXVQD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3/b12-11+.
What are the key properties of 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 313.44 g/mol, XLogP of 1.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 118855868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).