calcium bis(4-phenylbutanoate)

C20H22CaO4 — CID 11187721

IUPACcalcium bis(4-phenylbutanoate)
SMILESO=C([O-])CCCc1ccccc1.O=C([O-])CCCc1ccccc1.[Ca+2]
InChIInChI=1S/2C10H12O2.Ca/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*1-3,5-6H,4,7-8H2,(H,11,12);/q;;+2/p-2
InChIKeyGPNVPGOWADQPIE-UHFFFAOYSA-L
MW366.47 g/mol
LogP1.14
Rot. Bonds8

About calcium bis(4-phenylbutanoate)

calcium bis(4-phenylbutanoate) (PubChem CID 11187721) has the molecular formula C20H22CaO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is calcium bis(4-phenylbutanoate).

Molecular Properties

Compound Namecalcium bis(4-phenylbutanoate)
PubChem CID11187721
Molecular FormulaC20H22CaO4
Molecular Weight366.47 g/mol
Exact Mass366.11
IUPAC Namecalcium bis(4-phenylbutanoate)
SMILESO=C([O-])CCCc1ccccc1.O=C([O-])CCCc1ccccc1.[Ca+2]
InChIInChI=1S/2C10H12O2.Ca/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*1-3,5-6H,4,7-8H2,(H,11,12);/q;;+2/p-2
InChIKeyGPNVPGOWADQPIE-UHFFFAOYSA-L
XLogP1.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

lithium 4-phenylbutanoate
CID 50923149
potassium 15-phenylpentadecanoate
CID 23717018
4-(4-iodophenyl)butanoate
CID 41097881
5-phenylpentan-2-one
CID 16701
4-phenylbutanoyl chloride
CID 11789865
3-phenylpropylazanium acetate
CID 67633985
lithium 2-phenylacetate
CID 19205773
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751
1,9-diphenylnonan-5-one
CID 23467830
15-phenylpentadecanoic acid
CID 2737151
3-phenylpropanoate;tetrabutylazanium
CID 164672874
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-phenylbutanoate)?
The IUPAC name of calcium bis(4-phenylbutanoate) (CID 11187721) is calcium bis(4-phenylbutanoate).
What is the SMILES notation for calcium bis(4-phenylbutanoate)?
The canonical SMILES for calcium bis(4-phenylbutanoate) is O=C([O-])CCCc1ccccc1.O=C([O-])CCCc1ccccc1.[Ca+2].
What is the InChIKey of calcium bis(4-phenylbutanoate)?
The InChIKey is GPNVPGOWADQPIE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H12O2.Ca/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*1-3,5-6H,4,7-8H2,(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(4-phenylbutanoate)?
calcium bis(4-phenylbutanoate) has a molecular weight of 366.47 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-phenylbutanoate) is sourced from PubChem (CID 11187721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).