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

C31H46CaO2 — CID 101275854

IUPACcalcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCC)c2[O-])c1[O-].[Ca+2]
InChIInChI=1S/C31H48O2.Ca/c1-3-5-7-9-11-13-15-19-26-21-17-23-28(30(26)32)25-29-24-18-22-27(31(29)33)20-16-14-12-10-8-6-4-2;/h17-18,21-24,32-33H,3-16,19-20,25H2,1-2H3;/q;+2/p-2
InChIKeyRELZVURKIOQYBM-UHFFFAOYSA-L
MW490.79 g/mol
LogP7.63
Rot. Bonds18

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

calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate (PubChem CID 101275854) has the molecular formula C31H46CaO2 and a molecular weight of 490.79 g/mol. Its IUPAC name is calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namecalcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
PubChem CID101275854
Molecular FormulaC31H46CaO2
Molecular Weight490.79 g/mol
Exact Mass490.31
IUPAC Namecalcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
SMILESCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCC)c2[O-])c1[O-].[Ca+2]
InChIInChI=1S/C31H48O2.Ca/c1-3-5-7-9-11-13-15-19-26-21-17-23-28(30(26)32)25-29-24-18-22-27(31(29)33)20-16-14-12-10-8-6-4-2;/h17-18,21-24,32-33H,3-16,19-20,25H2,1-2H3;/q;+2/p-2
InChIKeyRELZVURKIOQYBM-UHFFFAOYSA-L
XLogP7.63
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.79
LogP ≤ 57.63
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-3-tridecylphenyl)methyl]-6-tridecylphenolate
CID 101275881
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870
calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
CID 101275831
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate?
The IUPAC name of calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate (CID 101275854) is calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate.
What is the SMILES notation for calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate?
The canonical SMILES for calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate is CCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCC)c2[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate?
The InChIKey is RELZVURKIOQYBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H48O2.Ca/c1-3-5-7-9-11-13-15-19-26-21-17-23-28(30(26)32)25-29-24-18-22-27(31(29)33)20-16-14-12-10-8-6-4-2;/h17-18,21-24,32-33H,3-16,19-20,25H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate?
calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate has a molecular weight of 490.79 g/mol, XLogP of 7.63, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 101275854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).