calcium bis(2-carboxy-4-hexadecylphenolate)

C46H74CaO6 — CID 54702490

IUPACcalcium bis(2-carboxy-4-hexadecylphenolate)
SMILESCCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.[Ca+2]
InChIInChI=1S/2C23H38O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-22(24)21(19-20)23(25)26;/h2*17-19,24H,2-16H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeySBVUPGIGCNUENE-UHFFFAOYSA-L
MW763.17 g/mol
LogP12.58
Rot. Bonds32

About calcium bis(2-carboxy-4-hexadecylphenolate)

calcium bis(2-carboxy-4-hexadecylphenolate) (PubChem CID 54702490) has the molecular formula C46H74CaO6 and a molecular weight of 763.17 g/mol. Its IUPAC name is calcium bis(2-carboxy-4-hexadecylphenolate).

Molecular Properties

Compound Namecalcium bis(2-carboxy-4-hexadecylphenolate)
PubChem CID54702490
Molecular FormulaC46H74CaO6
Molecular Weight763.17 g/mol
Exact Mass762.51
IUPAC Namecalcium bis(2-carboxy-4-hexadecylphenolate)
SMILESCCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.[Ca+2]
InChIInChI=1S/2C23H38O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-22(24)21(19-20)23(25)26;/h2*17-19,24H,2-16H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeySBVUPGIGCNUENE-UHFFFAOYSA-L
XLogP12.58
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.17
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-bromo-4-pentylbenzoic acid
CID 15327817
disodium;4-octylphthalate
CID 101286981
disodium;4-dodecylphthalate
CID 158613546
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-carboxy-4-hexadecylphenolate)?
The IUPAC name of calcium bis(2-carboxy-4-hexadecylphenolate) (CID 54702490) is calcium bis(2-carboxy-4-hexadecylphenolate).
What is the SMILES notation for calcium bis(2-carboxy-4-hexadecylphenolate)?
The canonical SMILES for calcium bis(2-carboxy-4-hexadecylphenolate) is CCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCCc1ccc([O-])c(C(=O)O)c1.[Ca+2].
What is the InChIKey of calcium bis(2-carboxy-4-hexadecylphenolate)?
The InChIKey is SBVUPGIGCNUENE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H38O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-22(24)21(19-20)23(25)26;/h2*17-19,24H,2-16H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of calcium bis(2-carboxy-4-hexadecylphenolate)?
calcium bis(2-carboxy-4-hexadecylphenolate) has a molecular weight of 763.17 g/mol, XLogP of 12.58, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-carboxy-4-hexadecylphenolate) is sourced from PubChem (CID 54702490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).