calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate

C39H62CaO2 — CID 101275881

IUPACcalcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCC)c2[O-])c1[O-].[Ca+2]
InChIInChI=1S/C39H64O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27-34-29-25-31-36(38(34)40)33-37-32-26-30-35(39(37)41)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,29-32,40-41H,3-24,27-28,33H2,1-2H3;/q;+2/p-2
InChIKeyJVWUDQYSHBQRKP-UHFFFAOYSA-L
MW603.00 g/mol
LogP10.75
Rot. Bonds26

About calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate

calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate (PubChem CID 101275881) has the molecular formula C39H62CaO2 and a molecular weight of 603.00 g/mol. Its IUPAC name is calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate.

Molecular Properties

Compound Namecalcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
PubChem CID101275881
Molecular FormulaC39H62CaO2
Molecular Weight603.00 g/mol
Exact Mass602.44
IUPAC Namecalcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCC)c2[O-])c1[O-].[Ca+2]
InChIInChI=1S/C39H64O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27-34-29-25-31-36(38(34)40)33-37-32-26-30-35(39(37)41)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,29-32,40-41H,3-24,27-28,33H2,1-2H3;/q;+2/p-2
InChIKeyJVWUDQYSHBQRKP-UHFFFAOYSA-L
XLogP10.75
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 510.75
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-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
CID 101275854
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-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate?
The IUPAC name of calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate (CID 101275881) is calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate.
What is the SMILES notation for calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate?
The canonical SMILES for calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate is CCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCC)c2[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate?
The InChIKey is JVWUDQYSHBQRKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H64O2.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27-34-29-25-31-36(38(34)40)33-37-32-26-30-35(39(37)41)28-24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,29-32,40-41H,3-24,27-28,33H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate?
calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate has a molecular weight of 603.00 g/mol, XLogP of 10.75, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate is sourced from PubChem (CID 101275881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).