calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate

C18H26CaO6 — CID 174722916

IUPACcalcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
SMILESCC(C)(C)c1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C17H26O3.CH2O3.Ca/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6;2-1(3)4;/h9-10,20H,7-8H2,1-6H3,(H,18,19);(H2,2,3,4);/q;;+2/p-2
InChIKeyRHTMGKFESYCPFC-UHFFFAOYSA-L
MW378.48 g/mol
LogP1.18
Rot. Bonds3

About calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate

calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate (PubChem CID 174722916) has the molecular formula C18H26CaO6 and a molecular weight of 378.48 g/mol. Its IUPAC name is calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
PubChem CID174722916
Molecular FormulaC18H26CaO6
Molecular Weight378.48 g/mol
Exact Mass378.14
IUPAC Namecalcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
SMILESCC(C)(C)c1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C17H26O3.CH2O3.Ca/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6;2-1(3)4;/h9-10,20H,7-8H2,1-6H3,(H,18,19);(H2,2,3,4);/q;;+2/p-2
InChIKeyRHTMGKFESYCPFC-UHFFFAOYSA-L
XLogP1.18
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
CID 21199705
3-(3,5-ditert-butyl-2-hydroxyphenyl)-N-(3-hydroxypropyl)propanamide
CID 21199626
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-2-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199515
cyclohexyl 3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 174669906
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208

Frequently Asked Questions

What is the IUPAC name of calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate?
The IUPAC name of calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate (CID 174722916) is calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate.
What is the SMILES notation for calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate?
The canonical SMILES for calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate is CC(C)(C)c1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate?
The InChIKey is RHTMGKFESYCPFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H26O3.CH2O3.Ca/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6;2-1(3)4;/h9-10,20H,7-8H2,1-6H3,(H,18,19);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate?
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate has a molecular weight of 378.48 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate is sourced from PubChem (CID 174722916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).