6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride

C15H27ClNO4- — CID 131715700

IUPAC6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCC1CCCC1.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-16(2,3)11-15(20,10-14(18)19)13(17)9-8-12-6-4-5-7-12;/h12,20H,4-11H2,1-3H3;1H/p-1
InChIKeyKRUOFGSHYLXDBR-UHFFFAOYSA-M
MW320.84 g/mol
LogP-2.89
Rot. Bonds8

About 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride

6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride (PubChem CID 131715700) has the molecular formula C15H27ClNO4- and a molecular weight of 320.84 g/mol. Its IUPAC name is 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride.

Molecular Properties

Compound Name6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
PubChem CID131715700
Molecular FormulaC15H27ClNO4-
Molecular Weight320.84 g/mol
Exact Mass320.16
IUPAC Name6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCC1CCCC1.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-16(2,3)11-15(20,10-14(18)19)13(17)9-8-12-6-4-5-7-12;/h12,20H,4-11H2,1-3H3;1H/p-1
InChIKeyKRUOFGSHYLXDBR-UHFFFAOYSA-M
XLogP-2.89
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 5-2.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride?
The IUPAC name of 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride (CID 131715700) is 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride.
What is the SMILES notation for 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride?
The canonical SMILES for 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride is C[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCC1CCCC1.[Cl-].
What is the InChIKey of 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride?
The InChIKey is KRUOFGSHYLXDBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27NO4.ClH/c1-16(2,3)11-15(20,10-14(18)19)13(17)9-8-12-6-4-5-7-12;/h12,20H,4-11H2,1-3H3;1H/p-1.
What are the key properties of 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride?
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride has a molecular weight of 320.84 g/mol, XLogP of -2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride is sourced from PubChem (CID 131715700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).