calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride

C28H42CaO4 — CID 174104458

About calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride

calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride (PubChem CID 174104458) has the molecular formula C28H42CaO4 and a molecular weight of 482.72 g/mol. Its IUPAC name is calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride.

Molecular Properties

• Compound Name: calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
• PubChem CID: 174104458
• Molecular Formula: C28H42CaO4
• Molecular Weight: 482.72 g/mol
• Exact Mass: 482.27
• IUPAC Name: calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
• SMILES: CC(C)(C)c1cc(Cc2cc(CCC(=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C28H40O4.Ca.2H/c1-26(2,3)20-15-19(25(32)22(16-20)28(7,8)9)14-18-12-17(10-11-23(29)30)13-21(24(18)31)27(4,5)6;;;/h12-13,15-16,31-32H,10-11,14H2,1-9H3,(H,29,30);;;/q;+2;2*-1
• InChIKey: QNTYAHVUVCVZRW-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride?

The IUPAC name of calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride (CID 174104458) is calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride.

What is the SMILES notation for calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride?

The canonical SMILES for calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride is CC(C)(C)c1cc(Cc2cc(CCC(=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride?

The InChIKey is QNTYAHVUVCVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4.Ca.2H/c1-26(2,3)20-15-19(25(32)22(16-20)28(7,8)9)14-18-12-17(10-11-23(29)30)13-21(24(18)31)27(4,5)6;;;/h12-13,15-16,31-32H,10-11,14H2,1-9H3,(H,29,30);;;/q;+2;2*-1.

What are the key properties of calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride?

calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride has a molecular weight of 482.72 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride is sourced from PubChem (CID 174104458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).