calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate

C23H30CaO2 — CID 101275827

IUPACcalcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate
SMILESCCCCCc1ccc(Cc2ccc(CCCCC)cc2[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/C23H32O2.Ca/c1-3-5-7-9-18-11-13-20(22(24)15-18)17-21-14-12-19(16-23(21)25)10-8-6-4-2;/h11-16,24-25H,3-10,17H2,1-2H3;/q;+2/p-2
InChIKeyNANZAMISPRWOIE-UHFFFAOYSA-L
MW378.57 g/mol
LogP4.51
Rot. Bonds10

About calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate

calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate (PubChem CID 101275827) has the molecular formula C23H30CaO2 and a molecular weight of 378.57 g/mol. Its IUPAC name is calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate.

Molecular Properties

Compound Namecalcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate
PubChem CID101275827
Molecular FormulaC23H30CaO2
Molecular Weight378.57 g/mol
Exact Mass378.19
IUPAC Namecalcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate
SMILESCCCCCc1ccc(Cc2ccc(CCCCC)cc2[O-])c([O-])c1.[Ca+2]
InChIInChI=1S/C23H32O2.Ca/c1-3-5-7-9-18-11-13-20(22(24)15-18)17-21-14-12-19(16-23(21)25)10-8-6-4-2;/h11-16,24-25H,3-10,17H2,1-2H3;/q;+2/p-2
InChIKeyNANZAMISPRWOIE-UHFFFAOYSA-L
XLogP4.51
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 54.51
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 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
CID 101275911
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
6-pentylphthalazine
CID 21134765
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-hexylphenolate
CID 101311048
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
2-ethyl-5-nonylphenol
CID 54394722
2-butyl-5-pentadecylphenol
CID 175271686

Frequently Asked Questions

What is the IUPAC name of calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate?
The IUPAC name of calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate (CID 101275827) is calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate.
What is the SMILES notation for calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate?
The canonical SMILES for calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate is CCCCCc1ccc(Cc2ccc(CCCCC)cc2[O-])c([O-])c1.[Ca+2].
What is the InChIKey of calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate?
The InChIKey is NANZAMISPRWOIE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32O2.Ca/c1-3-5-7-9-18-11-13-20(22(24)15-18)17-21-14-12-19(16-23(21)25)10-8-6-4-2;/h11-16,24-25H,3-10,17H2,1-2H3;/q;+2/p-2.
What are the key properties of calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate?
calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate has a molecular weight of 378.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate is sourced from PubChem (CID 101275827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).