[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate

C18H30F3NO4 — CID 87386964

IUPAC[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate
SMILESC=CCCCCCC[NH2+][C@H](C(=O)O)C1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H29NO2.C2HF3O2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14;3-2(4,5)1(6)7/h2,14-15,17H,1,3-13H2,(H,18,19);(H,6,7)/t15-;/m0./s1
InChIKeyVDQZCFXJFUCKAV-RSAXXLAASA-N
MW381.44 g/mol
LogP2.02
Rot. Bonds10

About [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate

[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate (PubChem CID 87386964) has the molecular formula C18H30F3NO4 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate
PubChem CID87386964
Molecular FormulaC18H30F3NO4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Name[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate
SMILESC=CCCCCCC[NH2+][C@H](C(=O)O)C1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H29NO2.C2HF3O2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14;3-2(4,5)1(6)7/h2,14-15,17H,1,3-13H2,(H,18,19);(H,6,7)/t15-;/m0./s1
InChIKeyVDQZCFXJFUCKAV-RSAXXLAASA-N
XLogP2.02
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate (CID 87386964) is [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate is C=CCCCCCC[NH2+][C@H](C(=O)O)C1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate?
The InChIKey is VDQZCFXJFUCKAV-RSAXXLAASA-N. The full InChI is InChI=1S/C16H29NO2.C2HF3O2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14;3-2(4,5)1(6)7/h2,14-15,17H,1,3-13H2,(H,18,19);(H,6,7)/t15-;/m0./s1.
What are the key properties of [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate?
[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate has a molecular weight of 381.44 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87386964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).