calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate

C32H46CaO6 — CID 101311166

IUPACcalcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
SMILESCCCCCCCCCc1cccc(C(=O)O)c1O.CCCCCCCCCc1cccc(C(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C16H24O3.Ca/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(15(13)17)16(18)19;/h2*9,11-12,17H,2-8,10H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyVZEQVGLXLILHBV-UHFFFAOYSA-L
MW566.79 g/mol
LogP6.42
Rot. Bonds18

About calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate

calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate (PubChem CID 101311166) has the molecular formula C32H46CaO6 and a molecular weight of 566.79 g/mol. Its IUPAC name is calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate.

Molecular Properties

Compound Namecalcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
PubChem CID101311166
Molecular FormulaC32H46CaO6
Molecular Weight566.79 g/mol
Exact Mass566.29
IUPAC Namecalcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
SMILESCCCCCCCCCc1cccc(C(=O)O)c1O.CCCCCCCCCc1cccc(C(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C16H24O3.Ca/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(15(13)17)16(18)19;/h2*9,11-12,17H,2-8,10H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyVZEQVGLXLILHBV-UHFFFAOYSA-L
XLogP6.42
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.42
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

calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
3-heptyl-2-hydroxybenzoic acid
CID 67845198
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
3-butyl-2-hydroxybenzoic acid
CID 18681512
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
CID 101311097
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate?
The IUPAC name of calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate (CID 101311166) is calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate.
What is the SMILES notation for calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate?
The canonical SMILES for calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate is CCCCCCCCCc1cccc(C(=O)O)c1O.CCCCCCCCCc1cccc(C(=O)[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate?
The InChIKey is VZEQVGLXLILHBV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H24O3.Ca/c2*1-2-3-4-5-6-7-8-10-13-11-9-12-14(15(13)17)16(18)19;/h2*9,11-12,17H,2-8,10H2,1H3,(H,18,19);/q;;+2/p-2.
What are the key properties of calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate?
calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate has a molecular weight of 566.79 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate is sourced from PubChem (CID 101311166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).