3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

C22H35NO6 — CID 156962221

IUPAC3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C22H35NO6/c1-23(2,3)18-19(17-21(26)27)29-22(28)16-14-12-10-8-6-4-5-7-9-11-13-15-20(24)25/h4,6,8,10,12,14,19H,5,7,9,11,13,15-18H2,1-3H3,(H-,24,25,26,27)/b6-4+,10-8+,14-12+
InChIKeyDNBDXDFDQPTIDJ-WHVLXAOPSA-N
MW409.52 g/mol
LogP2.23
Rot. Bonds16

About 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962221) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962221
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C22H35NO6/c1-23(2,3)18-19(17-21(26)27)29-22(28)16-14-12-10-8-6-4-5-7-9-11-13-15-20(24)25/h4,6,8,10,12,14,19H,5,7,9,11,13,15-18H2,1-3H3,(H-,24,25,26,27)/b6-4+,10-8+,14-12+
InChIKeyDNBDXDFDQPTIDJ-WHVLXAOPSA-N
XLogP2.23
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097
3-[(E)-13-carboxy-3-hydroxytridec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962054
[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961577
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
3-[(5E,7E)-nona-5,7-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962746
3-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962221) is 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C=C/CCCCCCC(=O)O.
What is the InChIKey of 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is DNBDXDFDQPTIDJ-WHVLXAOPSA-N. The full InChI is InChI=1S/C22H35NO6/c1-23(2,3)18-19(17-21(26)27)29-22(28)16-14-12-10-8-6-4-5-7-9-11-13-15-20(24)25/h4,6,8,10,12,14,19H,5,7,9,11,13,15-18H2,1-3H3,(H-,24,25,26,27)/b6-4+,10-8+,14-12+.
What are the key properties of 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 409.52 g/mol, XLogP of 2.23, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).