calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate

C37H58CaO2 — CID 101275870

IUPACcalcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/C37H60O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-25-32-27-23-29-36(38)34(32)31-35-33(28-24-30-37(35)39)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30,38-39H,3-22,25-26,31H2,1-2H3;/q;+2/p-2
InChIKeyMKPQUGYJBJLSMR-UHFFFAOYSA-L
MW574.95 g/mol
LogP9.97
Rot. Bonds24

About calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate

calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate (PubChem CID 101275870) has the molecular formula C37H58CaO2 and a molecular weight of 574.95 g/mol. Its IUPAC name is calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namecalcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
PubChem CID101275870
Molecular FormulaC37H58CaO2
Molecular Weight574.95 g/mol
Exact Mass574.41
IUPAC Namecalcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/C37H60O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-25-32-27-23-29-36(38)34(32)31-35-33(28-24-30-37(35)39)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30,38-39H,3-22,25-26,31H2,1-2H3;/q;+2/p-2
InChIKeyMKPQUGYJBJLSMR-UHFFFAOYSA-L
XLogP9.97
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 59.97
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 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
CID 101275831
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
CID 101275881
calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
CID 101275854
lithium 2-octylphenolate
CID 23700762
cadmium(2+);bis(2-heptylphenolate)
CID 101292517
cadmium(2+);bis(2-undecylphenolate)
CID 101292618
barium(2+);bis(2-decylphenolate)
CID 101292606
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-propyl-1,3-di(tricosyl)benzene
CID 90723374

Frequently Asked Questions

What is the IUPAC name of calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate?
The IUPAC name of calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate (CID 101275870) is calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate.
What is the SMILES notation for calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate?
The canonical SMILES for calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate is CCCCCCCCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate?
The InChIKey is MKPQUGYJBJLSMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H60O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-25-32-27-23-29-36(38)34(32)31-35-33(28-24-30-37(35)39)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30,38-39H,3-22,25-26,31H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate?
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate has a molecular weight of 574.95 g/mol, XLogP of 9.97, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 101275870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).