calcium bis((2S)-2-hydroxy-4-methylpentanoate)

C12H22CaO6 — CID 91659042

IUPACcalcium bis((2S)-2-hydroxy-4-methylpentanoate)
SMILESCC(C)C[C@H](O)C(=O)[O-].CC(C)C[C@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H12O3.Ca/c2*1-4(2)3-5(7)6(8)9;/h2*4-5,7H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyIJZMJUAFAPHDSX-MDTVQASCSA-L
MW302.38 g/mol
LogP-2.09
Rot. Bonds6

About calcium bis((2S)-2-hydroxy-4-methylpentanoate)

calcium bis((2S)-2-hydroxy-4-methylpentanoate) (PubChem CID 91659042) has the molecular formula C12H22CaO6 and a molecular weight of 302.38 g/mol. Its IUPAC name is calcium bis((2S)-2-hydroxy-4-methylpentanoate).

Molecular Properties

Compound Namecalcium bis((2S)-2-hydroxy-4-methylpentanoate)
PubChem CID91659042
Molecular FormulaC12H22CaO6
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Namecalcium bis((2S)-2-hydroxy-4-methylpentanoate)
SMILESCC(C)C[C@H](O)C(=O)[O-].CC(C)C[C@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H12O3.Ca/c2*1-4(2)3-5(7)6(8)9;/h2*4-5,7H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyIJZMJUAFAPHDSX-MDTVQASCSA-L
XLogP-2.09
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium (2S)-2-hydroxy-4-methylpentanoate
CID 23663428
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
(2S)-2-amino-4-hydroxypentanedioate
CID 5460078
2-amino-4-methylpentanoate
CID 157437742
calcium;bis(2-hydroxypropanoate);pentahydrate
CID 12598284
dicalcium;2-hydroxypropanoate;carbonate
CID 19973760
calcium;2-hydroxypropanoate;trihydrate
CID 23621454
(2S)-2-amino-4-methylpentanoate;iron(3+)
CID 172736256
calcium bis(2-methylpropanoate)
CID 102602609
tris(2-hydroxy-8-methylnonanoate);methyltin(3+)
CID 161250669
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S)-2-hydroxy-4-methylpentanoate)?
The IUPAC name of calcium bis((2S)-2-hydroxy-4-methylpentanoate) (CID 91659042) is calcium bis((2S)-2-hydroxy-4-methylpentanoate).
What is the SMILES notation for calcium bis((2S)-2-hydroxy-4-methylpentanoate)?
The canonical SMILES for calcium bis((2S)-2-hydroxy-4-methylpentanoate) is CC(C)C[C@H](O)C(=O)[O-].CC(C)C[C@H](O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2S)-2-hydroxy-4-methylpentanoate)?
The InChIKey is IJZMJUAFAPHDSX-MDTVQASCSA-L. The full InChI is InChI=1S/2C6H12O3.Ca/c2*1-4(2)3-5(7)6(8)9;/h2*4-5,7H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*5-;/m00./s1.
What are the key properties of calcium bis((2S)-2-hydroxy-4-methylpentanoate)?
calcium bis((2S)-2-hydroxy-4-methylpentanoate) has a molecular weight of 302.38 g/mol, XLogP of -2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2S)-2-hydroxy-4-methylpentanoate) is sourced from PubChem (CID 91659042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).