calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid

C14H20CaO2 — CID 173436879

IUPACcalcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1ccc(C(C)C(=O)O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H18O2.Ca.2H/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16;;;/h4,6-9,11H,5H2,1-3H3,(H,15,16);;;/q;+2;2*-1
InChIKeyCPHAMYPBWHLFNX-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.23
Rot. Bonds4

About calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid

calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid (PubChem CID 173436879) has the molecular formula C14H20CaO2 and a molecular weight of 260.39 g/mol. Its IUPAC name is calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID173436879
Molecular FormulaC14H20CaO2
Molecular Weight260.39 g/mol
Exact Mass260.11
IUPAC Namecalcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1ccc(C(C)C(=O)O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H18O2.Ca.2H/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16;;;/h4,6-9,11H,5H2,1-3H3,(H,15,16);;;/q;+2;2*-1
InChIKeyCPHAMYPBWHLFNX-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
2-(4-propylphenyl)propanoic acid
CID 14880971
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
CID 169425922
CID 169425922

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid?
The IUPAC name of calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid (CID 173436879) is calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid?
The canonical SMILES for calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid is CC(C)=CCc1ccc(C(C)C(=O)O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid?
The InChIKey is CPHAMYPBWHLFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.Ca.2H/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16;;;/h4,6-9,11H,5H2,1-3H3,(H,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid?
calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid has a molecular weight of 260.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 173436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).