calcium 3-methyl-2-oxopentanoic acid

C6H10CaO3+2 — CID 42613103

IUPACcalcium 3-methyl-2-oxopentanoic acid
SMILESCCC(C)C(=O)C(=O)O.[Ca+2]
InChIInChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2
InChIKeyAVBRPDHRXFTVAO-UHFFFAOYSA-N
MW170.22 g/mol
LogP0.31
Rot. Bonds3

About calcium 3-methyl-2-oxopentanoic acid

calcium 3-methyl-2-oxopentanoic acid (PubChem CID 42613103) has the molecular formula C6H10CaO3+2 and a molecular weight of 170.22 g/mol. Its IUPAC name is calcium 3-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Namecalcium 3-methyl-2-oxopentanoic acid
PubChem CID42613103
Molecular FormulaC6H10CaO3+2
Molecular Weight170.22 g/mol
Exact Mass170.02
IUPAC Namecalcium 3-methyl-2-oxopentanoic acid
SMILESCCC(C)C(=O)C(=O)O.[Ca+2]
InChIInChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2
InChIKeyAVBRPDHRXFTVAO-UHFFFAOYSA-N
XLogP0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-oxopentanoic acid
CID 87224435
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
(Z)-6-hydroxy-3,5,7-trimethyloct-5-en-4-one
CID 167210415
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-methyloctane-4,5-dione
CID 18177714
2-ethylidene-3-methylpentanoic acid
CID 53446763
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606

Frequently Asked Questions

What is the IUPAC name of calcium 3-methyl-2-oxopentanoic acid?
The IUPAC name of calcium 3-methyl-2-oxopentanoic acid (CID 42613103) is calcium 3-methyl-2-oxopentanoic acid.
What is the SMILES notation for calcium 3-methyl-2-oxopentanoic acid?
The canonical SMILES for calcium 3-methyl-2-oxopentanoic acid is CCC(C)C(=O)C(=O)O.[Ca+2].
What is the InChIKey of calcium 3-methyl-2-oxopentanoic acid?
The InChIKey is AVBRPDHRXFTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2.
What are the key properties of calcium 3-methyl-2-oxopentanoic acid?
calcium 3-methyl-2-oxopentanoic acid has a molecular weight of 170.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-methyl-2-oxopentanoic acid is sourced from PubChem (CID 42613103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).