[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium

C17H30NO4+ — CID 156961552

IUPAC[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/CC/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3/p+1/b7-6+,11-10+
InChIKeyIRFDAIMRDBYONP-MVQNEBOGSA-O
MW312.43 g/mol
LogP2.77
Rot. Bonds11

About [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium (PubChem CID 156961552) has the molecular formula C17H30NO4+ and a molecular weight of 312.43 g/mol. Its IUPAC name is [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
PubChem CID156961552
Molecular FormulaC17H30NO4+
Molecular Weight312.43 g/mol
Exact Mass312.22
IUPAC Name[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/CC/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3/p+1/b7-6+,11-10+
InChIKeyIRFDAIMRDBYONP-MVQNEBOGSA-O
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
CID 53477840
[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(E)-7-carboxy-6-hydroxyhept-3-enoyl]oxypropyl]-trimethylazanium
CID 156962657
[3-carboxy-2-[(E)-6-hydroxynon-3-enoyl]oxypropyl]-trimethylazanium
CID 156962729
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium (CID 156961552) is [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium is CC/C=C/CC/C=C/CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium?
The InChIKey is IRFDAIMRDBYONP-MVQNEBOGSA-O. The full InChI is InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3/p+1/b7-6+,11-10+.
What are the key properties of [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium has a molecular weight of 312.43 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).