calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate

C28H38CaO6 — CID 101311097

IUPACcalcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
SMILESCCCCCCCc1c(O)cccc1C(=O)O.CCCCCCCc1c([O-])cccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H20O3.Ca/c2*1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h2*7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyXNZHEQWOYJSXFW-UHFFFAOYSA-L
MW510.68 g/mol
LogP4.86
Rot. Bonds14

About calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate

calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate (PubChem CID 101311097) has the molecular formula C28H38CaO6 and a molecular weight of 510.68 g/mol. Its IUPAC name is calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate.

Molecular Properties

Compound Namecalcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
PubChem CID101311097
Molecular FormulaC28H38CaO6
Molecular Weight510.68 g/mol
Exact Mass510.23
IUPAC Namecalcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
SMILESCCCCCCCc1c(O)cccc1C(=O)O.CCCCCCCc1c([O-])cccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H20O3.Ca/c2*1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h2*7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyXNZHEQWOYJSXFW-UHFFFAOYSA-L
XLogP4.86
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.86
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 101311071
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calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
3-fluoro-2-pentylbenzoic acid
CID 173336327
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805

Frequently Asked Questions

What is the IUPAC name of calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate?
The IUPAC name of calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate (CID 101311097) is calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate.
What is the SMILES notation for calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate?
The canonical SMILES for calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate is CCCCCCCc1c(O)cccc1C(=O)O.CCCCCCCc1c([O-])cccc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate?
The InChIKey is XNZHEQWOYJSXFW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H20O3.Ca/c2*1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h2*7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;;+2/p-2.
What are the key properties of calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate?
calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate has a molecular weight of 510.68 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate is sourced from PubChem (CID 101311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).