calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate

C42H66CaO6 — CID 101311350

IUPACcalcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1.CCCCCCCCCCCCCCc1ccc(C(=O)[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/2C21H34O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h2*15-17,22H,2-14H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyZPENPXPFEQGOMQ-UHFFFAOYSA-L
MW707.06 g/mol
LogP10.32
Rot. Bonds28

About calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate

calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate (PubChem CID 101311350) has the molecular formula C42H66CaO6 and a molecular weight of 707.06 g/mol. Its IUPAC name is calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate.

Molecular Properties

Compound Namecalcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
PubChem CID101311350
Molecular FormulaC42H66CaO6
Molecular Weight707.06 g/mol
Exact Mass706.45
IUPAC Namecalcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1.CCCCCCCCCCCCCCc1ccc(C(=O)[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/2C21H34O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h2*15-17,22H,2-14H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyZPENPXPFEQGOMQ-UHFFFAOYSA-L
XLogP10.32
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 510.32
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

sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
4-butyl-2-hydroxybenzoic acid
CID 14895249
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-hexadecyl-2-methylbenzoic acid
CID 57019926
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
CID 101311097

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate?
The IUPAC name of calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate (CID 101311350) is calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate.
What is the SMILES notation for calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate?
The canonical SMILES for calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate is CCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1.CCCCCCCCCCCCCCc1ccc(C(=O)[O-])c([O-])c1.[Ca+2].
What is the InChIKey of calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate?
The InChIKey is ZPENPXPFEQGOMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H34O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h2*15-17,22H,2-14H2,1H3,(H,23,24);/q;;+2/p-2.
What are the key properties of calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate?
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate has a molecular weight of 707.06 g/mol, XLogP of 10.32, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate is sourced from PubChem (CID 101311350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).