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

C25H34CaO2 — CID 101275831

IUPACcalcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
SMILESCCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCC.[Ca+2]
InChIInChI=1S/C25H36O2.Ca/c1-3-5-7-9-13-20-15-11-17-24(26)22(20)19-23-21(14-10-8-6-4-2)16-12-18-25(23)27;/h11-12,15-18,26-27H,3-10,13-14,19H2,1-2H3;/q;+2/p-2
InChIKeyQOPISBHQNVIPKQ-UHFFFAOYSA-L
MW406.62 g/mol
LogP5.29
Rot. Bonds12

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

calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate (PubChem CID 101275831) has the molecular formula C25H34CaO2 and a molecular weight of 406.62 g/mol. Its IUPAC name is calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namecalcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
PubChem CID101275831
Molecular FormulaC25H34CaO2
Molecular Weight406.62 g/mol
Exact Mass406.22
IUPAC Namecalcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
SMILESCCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCC.[Ca+2]
InChIInChI=1S/C25H36O2.Ca/c1-3-5-7-9-13-20-15-11-17-24(26)22(20)19-23-21(14-10-8-6-4-2)16-12-18-25(23)27;/h11-12,15-18,26-27H,3-10,13-14,19H2,1-2H3;/q;+2/p-2
InChIKeyQOPISBHQNVIPKQ-UHFFFAOYSA-L
XLogP5.29
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 55.29
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-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870
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-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate?
The IUPAC name of calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate (CID 101275831) is calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate.
What is the SMILES notation for calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate?
The canonical SMILES for calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate is CCCCCCc1cccc([O-])c1Cc1c([O-])cccc1CCCCCC.[Ca+2].
What is the InChIKey of calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate?
The InChIKey is QOPISBHQNVIPKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H36O2.Ca/c1-3-5-7-9-13-20-15-11-17-24(26)22(20)19-23-21(14-10-8-6-4-2)16-12-18-25(23)27;/h11-12,15-18,26-27H,3-10,13-14,19H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate?
calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate has a molecular weight of 406.62 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 101275831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).