calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate

C26H34CaO6 — CID 101311063

IUPACcalcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate
SMILESCCCCCCc1ccc(O)cc1C(=O)O.CCCCCCc1ccc([O-])cc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C13H18O3.Ca/c2*1-2-3-4-5-6-10-7-8-11(14)9-12(10)13(15)16;/h2*7-9,14H,2-6H2,1H3,(H,15,16);/q;;+2/p-2
InChIKeyAJMCDFUNLDPDNZ-UHFFFAOYSA-L
MW482.63 g/mol
LogP4.08
Rot. Bonds12

About calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate

calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate (PubChem CID 101311063) has the molecular formula C26H34CaO6 and a molecular weight of 482.63 g/mol. Its IUPAC name is calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate.

Molecular Properties

Compound Namecalcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate
PubChem CID101311063
Molecular FormulaC26H34CaO6
Molecular Weight482.63 g/mol
Exact Mass482.20
IUPAC Namecalcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate
SMILESCCCCCCc1ccc(O)cc1C(=O)O.CCCCCCc1ccc([O-])cc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C13H18O3.Ca/c2*1-2-3-4-5-6-10-7-8-11(14)9-12(10)13(15)16;/h2*7-9,14H,2-6H2,1H3,(H,15,16);/q;;+2/p-2
InChIKeyAJMCDFUNLDPDNZ-UHFFFAOYSA-L
XLogP4.08
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23112599
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CID 69021357
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4-hydroxy-2-pentylbenzoic acid
CID 23618603
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CID 21475788
2-hydroxy-3,4-di(pentadecyl)benzoic acid
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magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
calcium 2-carboxy-6-hexadecylphenolate
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Frequently Asked Questions

What is the IUPAC name of calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate?
The IUPAC name of calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate (CID 101311063) is calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate.
What is the SMILES notation for calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate?
The canonical SMILES for calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate is CCCCCCc1ccc(O)cc1C(=O)O.CCCCCCc1ccc([O-])cc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate?
The InChIKey is AJMCDFUNLDPDNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H18O3.Ca/c2*1-2-3-4-5-6-10-7-8-11(14)9-12(10)13(15)16;/h2*7-9,14H,2-6H2,1H3,(H,15,16);/q;;+2/p-2.
What are the key properties of calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate?
calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate has a molecular weight of 482.63 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hexyl-5-hydroxybenzoic acid;2-hexyl-5-oxidobenzoate is sourced from PubChem (CID 101311063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).