Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)

C6H12CaO3 — CID 156593906

IUPAC—
SMILESCC(C)CC(O)C(=O)O.[Ca]
InChIInChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);
InChIKeyKAVLLMCTVOLYGI-UHFFFAOYSA-N
MW172.24 g/mol
LogP0.10
Rot. Bonds3

About Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)

Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) (PubChem CID 156593906) has the molecular formula C6H12CaO3 and a molecular weight of 172.24 g/mol.

Molecular Properties

Compound NamePentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
PubChem CID156593906
Molecular FormulaC6H12CaO3
Molecular Weight172.24 g/mol
Exact Mass172.04
IUPAC Name—
SMILESCC(C)CC(O)C(=O)O.[Ca]
InChIInChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);
InChIKeyKAVLLMCTVOLYGI-UHFFFAOYSA-N
XLogP0.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
(2R,4R)-2,5-dihydroxy-4-methylpentanoic acid
CID 141248339
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596
4-chloro-2-hydroxypentanoic acid
CID 20550476
(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid
CID 91147914
calcium bis((2S)-2-hydroxy-4-methylpentanoate)
CID 91659042
sodium (2S)-2-hydroxy-4-methylpentanoate
CID 23663428
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(1-carboxy-3-methylbutyl)-trimethylazanium
CID 85263743
CID 123133976
CID 123133976
4-hydroxy-6-methyl-2-(2-methylpropyl)-5-oxoheptanoic acid
CID 58193304
CID 131873477
CID 131873477

Frequently Asked Questions

What is the IUPAC name of Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)?
The IUPAC name of Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) (CID 156593906) is not available.
What is the SMILES notation for Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)?
The canonical SMILES for Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) is CC(C)CC(O)C(=O)O.[Ca].
What is the InChIKey of Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)?
The InChIKey is KAVLLMCTVOLYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);.
What are the key properties of Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)?
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) has a molecular weight of 172.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) is sourced from PubChem (CID 156593906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).