[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium

C17H34NO3+ — CID 175445107

IUPAC[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium
SMILESCCCCCCCCC=CO[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-13-21-16(14-17(19)20)15-18(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/p+1/t16-/m1/s1
InChIKeyGARWVBDIYHGRTQ-MRXNPFEDSA-O
MW300.46 g/mol
LogP3.82
Rot. Bonds13

About [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium (PubChem CID 175445107) has the molecular formula C17H34NO3+ and a molecular weight of 300.46 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium
PubChem CID175445107
Molecular FormulaC17H34NO3+
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium
SMILESCCCCCCCCC=CO[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-13-21-16(14-17(19)20)15-18(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/p+1/t16-/m1/s1
InChIKeyGARWVBDIYHGRTQ-MRXNPFEDSA-O
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium (CID 175445107) is [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium is CCCCCCCCC=CO[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium?
The InChIKey is GARWVBDIYHGRTQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H33NO3/c1-5-6-7-8-9-10-11-12-13-21-16(14-17(19)20)15-18(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/p+1/t16-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium has a molecular weight of 300.46 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium is sourced from PubChem (CID 175445107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).