potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate

C13H23KO4 — CID 66674121

IUPACpotassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate
SMILESCOC(C[C@H](CC1CCCCC1)C(=O)[O-])OC.[K+]
InChIInChI=1S/C13H24O4.K/c1-16-12(17-2)9-11(13(14)15)8-10-6-4-3-5-7-10;/h10-12H,3-9H2,1-2H3,(H,14,15);/q;+1/p-1/t11-;/m0./s1
InChIKeyKRNKGEGPCOEYGS-MERQFXBCSA-M
MW282.42 g/mol
LogP-1.66
Rot. Bonds7

About potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate

potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate (PubChem CID 66674121) has the molecular formula C13H23KO4 and a molecular weight of 282.42 g/mol. Its IUPAC name is potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate.

Molecular Properties

Compound Namepotassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate
PubChem CID66674121
Molecular FormulaC13H23KO4
Molecular Weight282.42 g/mol
Exact Mass282.12
IUPAC Namepotassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate
SMILESCOC(C[C@H](CC1CCCCC1)C(=O)[O-])OC.[K+]
InChIInChI=1S/C13H24O4.K/c1-16-12(17-2)9-11(13(14)15)8-10-6-4-3-5-7-10;/h10-12H,3-9H2,1-2H3,(H,14,15);/q;+1/p-1/t11-;/m0./s1
InChIKeyKRNKGEGPCOEYGS-MERQFXBCSA-M
XLogP-1.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate?
The IUPAC name of potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate (CID 66674121) is potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate.
What is the SMILES notation for potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate?
The canonical SMILES for potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate is COC(C[C@H](CC1CCCCC1)C(=O)[O-])OC.[K+].
What is the InChIKey of potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate?
The InChIKey is KRNKGEGPCOEYGS-MERQFXBCSA-M. The full InChI is InChI=1S/C13H24O4.K/c1-16-12(17-2)9-11(13(14)15)8-10-6-4-3-5-7-10;/h10-12H,3-9H2,1-2H3,(H,14,15);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate?
potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate has a molecular weight of 282.42 g/mol, XLogP of -1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate is sourced from PubChem (CID 66674121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).