calcium;4-hydroxybenzoate;octane

C15H22CaO3 — CID 163406027

IUPACcalcium;4-hydroxybenzoate;octane
SMILESO=C([O-])c1ccc(O)cc1.[CH2-]CCCCCCC.[Ca+2]
InChIInChI=1S/C8H17.C7H6O3.Ca/c1-3-5-7-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10;/h1,3-8H2,2H3;1-4,8H,(H,9,10);/q-1;;+2/p-1
InChIKeyQNXOJOGTRNBKST-UHFFFAOYSA-M
MW290.42 g/mol
LogP2.56
Rot. Bonds6

About calcium;4-hydroxybenzoate;octane

calcium;4-hydroxybenzoate;octane (PubChem CID 163406027) has the molecular formula C15H22CaO3 and a molecular weight of 290.42 g/mol. Its IUPAC name is calcium;4-hydroxybenzoate;octane.

Molecular Properties

Compound Namecalcium;4-hydroxybenzoate;octane
PubChem CID163406027
Molecular FormulaC15H22CaO3
Molecular Weight290.42 g/mol
Exact Mass290.12
IUPAC Namecalcium;4-hydroxybenzoate;octane
SMILESO=C([O-])c1ccc(O)cc1.[CH2-]CCCCCCC.[Ca+2]
InChIInChI=1S/C8H17.C7H6O3.Ca/c1-3-5-7-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10;/h1,3-8H2,2H3;1-4,8H,(H,9,10);/q-1;;+2/p-1
InChIKeyQNXOJOGTRNBKST-UHFFFAOYSA-M
XLogP2.56
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

hexadecane;4-hydroxybenzoic acid
CID 66671223
tetrakis(nonane);phenol;zirconium(4+)
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cesium 4-hydroxybenzoate
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acetate;pentadecane;titanium(2+)
CID 175720052
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
CID 101297352
CID 101297352
dichlorotungsten;nonane;phenol
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dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
trisodium;butanedioate;dodecane
CID 160502999
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
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4-methylbenzoate;tetrabutylazanium
CID 66598661

Frequently Asked Questions

What is the IUPAC name of calcium;4-hydroxybenzoate;octane?
The IUPAC name of calcium;4-hydroxybenzoate;octane (CID 163406027) is calcium;4-hydroxybenzoate;octane.
What is the SMILES notation for calcium;4-hydroxybenzoate;octane?
The canonical SMILES for calcium;4-hydroxybenzoate;octane is O=C([O-])c1ccc(O)cc1.[CH2-]CCCCCCC.[Ca+2].
What is the InChIKey of calcium;4-hydroxybenzoate;octane?
The InChIKey is QNXOJOGTRNBKST-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17.C7H6O3.Ca/c1-3-5-7-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10;/h1,3-8H2,2H3;1-4,8H,(H,9,10);/q-1;;+2/p-1.
What are the key properties of calcium;4-hydroxybenzoate;octane?
calcium;4-hydroxybenzoate;octane has a molecular weight of 290.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hydroxybenzoate;octane is sourced from PubChem (CID 163406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).