calcium 2-carboxy-6-hexadecylphenolate

C23H37CaO3+ — CID 54724017

IUPACcalcium 2-carboxy-6-hexadecylphenolate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)O)c1[O-].[Ca+2]
InChIInChI=1S/C23H38O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(22(20)24)23(25)26;/h16,18-19,24H,2-15,17H2,1H3,(H,25,26);/q;+2/p-1
InChIKeyZVLMBYARDOEQHH-UHFFFAOYSA-M
MW401.62 g/mol
LogP6.10
Rot. Bonds16

About calcium 2-carboxy-6-hexadecylphenolate

calcium 2-carboxy-6-hexadecylphenolate (PubChem CID 54724017) has the molecular formula C23H37CaO3+ and a molecular weight of 401.62 g/mol. Its IUPAC name is calcium 2-carboxy-6-hexadecylphenolate.

Molecular Properties

Compound Namecalcium 2-carboxy-6-hexadecylphenolate
PubChem CID54724017
Molecular FormulaC23H37CaO3+
Molecular Weight401.62 g/mol
Exact Mass401.24
IUPAC Namecalcium 2-carboxy-6-hexadecylphenolate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)O)c1[O-].[Ca+2]
InChIInChI=1S/C23H38O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(22(20)24)23(25)26;/h16,18-19,24H,2-15,17H2,1H3,(H,25,26);/q;+2/p-1
InChIKeyZVLMBYARDOEQHH-UHFFFAOYSA-M
XLogP6.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
CID 101311166
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2-amino-3-decylbenzoic acid
CID 118902812
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
3-hexyl-2-methoxybenzoic acid
CID 90189065
calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
CID 101275854

Frequently Asked Questions

What is the IUPAC name of calcium 2-carboxy-6-hexadecylphenolate?
The IUPAC name of calcium 2-carboxy-6-hexadecylphenolate (CID 54724017) is calcium 2-carboxy-6-hexadecylphenolate.
What is the SMILES notation for calcium 2-carboxy-6-hexadecylphenolate?
The canonical SMILES for calcium 2-carboxy-6-hexadecylphenolate is CCCCCCCCCCCCCCCCc1cccc(C(=O)O)c1[O-].[Ca+2].
What is the InChIKey of calcium 2-carboxy-6-hexadecylphenolate?
The InChIKey is ZVLMBYARDOEQHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(22(20)24)23(25)26;/h16,18-19,24H,2-15,17H2,1H3,(H,25,26);/q;+2/p-1.
What are the key properties of calcium 2-carboxy-6-hexadecylphenolate?
calcium 2-carboxy-6-hexadecylphenolate has a molecular weight of 401.62 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-carboxy-6-hexadecylphenolate is sourced from PubChem (CID 54724017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).