3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride

C15H27ClNO4- — CID 131715698

IUPAC3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride
SMILESCC(=O)C(O)(CC(=O)[O-])C(C1CCCCC1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-11(17)15(20,10-13(18)19)14(16(2,3)4)12-8-6-5-7-9-12;/h12,14,20H,5-10H2,1-4H3;1H/p-1
InChIKeyMZCVWKYTTAPUES-UHFFFAOYSA-M
MW320.84 g/mol
LogP-2.89
Rot. Bonds6

About 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride

3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride (PubChem CID 131715698) has the molecular formula C15H27ClNO4- and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride.

Molecular Properties

Compound Name3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride
PubChem CID131715698
Molecular FormulaC15H27ClNO4-
Molecular Weight320.84 g/mol
Exact Mass320.16
IUPAC Name3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride
SMILESCC(=O)C(O)(CC(=O)[O-])C(C1CCCCC1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-11(17)15(20,10-13(18)19)14(16(2,3)4)12-8-6-5-7-9-12;/h12,14,20H,5-10H2,1-4H3;1H/p-1
InChIKeyMZCVWKYTTAPUES-UHFFFAOYSA-M
XLogP-2.89
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

3-cyclohexylbutanoate
CID 3992120
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700
1-cyclohexylethanethiol acetate
CID 22215872
3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate
CID 175759991
dicyclohexylmethyl(trimethyl)azanium
CID 140500252
(1S)-1-amino-1-cyclohexylpropan-2-one
CID 59946338
1-amino-1-cycloheptylpropan-2-one
CID 54549167
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3-amino-3-cyclooctylpropanoate
CID 22987137
CID 21127313
CID 21127313
3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate
CID 166639016
1,1-dicyclohexylpropane-2,2-diol
CID 141350052

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride?
The IUPAC name of 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride (CID 131715698) is 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride.
What is the SMILES notation for 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride?
The canonical SMILES for 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride is CC(=O)C(O)(CC(=O)[O-])C(C1CCCCC1)[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride?
The InChIKey is MZCVWKYTTAPUES-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27NO4.ClH/c1-11(17)15(20,10-13(18)19)14(16(2,3)4)12-8-6-5-7-9-12;/h12,14,20H,5-10H2,1-4H3;1H/p-1.
What are the key properties of 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride?
3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride has a molecular weight of 320.84 g/mol, XLogP of -2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride is sourced from PubChem (CID 131715698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).