calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate

C47H78CaO2 — CID 101275911

IUPACcalcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(CCCCCCCCCCCCCCCCC)cc2[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/C47H80O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-35-37-44(46(48)39-42)41-45-38-36-43(40-47(45)49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-40,48-49H,3-34,41H2,1-2H3;/q;+2/p-2
InChIKeyKTJCEGAYRNVVOI-UHFFFAOYSA-L
MW715.22 g/mol
LogP13.87
Rot. Bonds34

About calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate

calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate (PubChem CID 101275911) has the molecular formula C47H78CaO2 and a molecular weight of 715.22 g/mol. Its IUPAC name is calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namecalcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
PubChem CID101275911
Molecular FormulaC47H78CaO2
Molecular Weight715.22 g/mol
Exact Mass714.56
IUPAC Namecalcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(CCCCCCCCCCCCCCCCC)cc2[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/C47H80O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-35-37-44(46(48)39-42)41-45-38-36-43(40-47(45)49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-40,48-49H,3-34,41H2,1-2H3;/q;+2/p-2
InChIKeyKTJCEGAYRNVVOI-UHFFFAOYSA-L
XLogP13.87
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.22
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-[(2-oxido-4-undecylphenyl)methyl]-5-undecylphenolate
CID 101275866
calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate
CID 101275827
calcium 2-[(2-oxido-5-undecylphenyl)methyl]-4-undecylphenolate
CID 101275864
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
sodium 2-carboxy-5-hexylphenolate
CID 101311048
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-octylphenolate
CID 101311118
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
2-ethyl-5-nonylphenol
CID 54394722
2-butyl-5-pentadecylphenol
CID 175271686
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate?
The IUPAC name of calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate (CID 101275911) is calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate.
What is the SMILES notation for calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate?
The canonical SMILES for calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate is CCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(CCCCCCCCCCCCCCCCC)cc2[O-])c([O-])c1.[Ca+2].
What is the InChIKey of calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate?
The InChIKey is KTJCEGAYRNVVOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H80O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-35-37-44(46(48)39-42)41-45-38-36-43(40-47(45)49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-40,48-49H,3-34,41H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate?
calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate has a molecular weight of 715.22 g/mol, XLogP of 13.87, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 101275911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).