calcium 2-methyl-3-phenylpropanoic acid

C10H12CaO2+2 — CID 51348696

IUPACcalcium 2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)C(=O)O.[Ca+2]
InChIInChI=1S/C10H12O2.Ca/c1-8(10(11)12)7-9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H,11,12);/q;+2
InChIKeyUPEJVDMDTBVFMR-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.57
Rot. Bonds3

About calcium 2-methyl-3-phenylpropanoic acid

calcium 2-methyl-3-phenylpropanoic acid (PubChem CID 51348696) has the molecular formula C10H12CaO2+2 and a molecular weight of 204.28 g/mol. Its IUPAC name is calcium 2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Namecalcium 2-methyl-3-phenylpropanoic acid
PubChem CID51348696
Molecular FormulaC10H12CaO2+2
Molecular Weight204.28 g/mol
Exact Mass204.05
IUPAC Namecalcium 2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)C(=O)O.[Ca+2]
InChIInChI=1S/C10H12O2.Ca/c1-8(10(11)12)7-9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H,11,12);/q;+2
InChIKeyUPEJVDMDTBVFMR-UHFFFAOYSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
CID 157160595
2-methyl-4-nitroso-5-phenylpentanoic acid
CID 123427614
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
CID 20537348
CID 20537348
4-hydroxy-2-methyl-5-phenylpentanoic acid
CID 57472998
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of calcium 2-methyl-3-phenylpropanoic acid?
The IUPAC name of calcium 2-methyl-3-phenylpropanoic acid (CID 51348696) is calcium 2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for calcium 2-methyl-3-phenylpropanoic acid?
The canonical SMILES for calcium 2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)C(=O)O.[Ca+2].
What is the InChIKey of calcium 2-methyl-3-phenylpropanoic acid?
The InChIKey is UPEJVDMDTBVFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.Ca/c1-8(10(11)12)7-9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H,11,12);/q;+2.
What are the key properties of calcium 2-methyl-3-phenylpropanoic acid?
calcium 2-methyl-3-phenylpropanoic acid has a molecular weight of 204.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 51348696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).