calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid

C13H20CaO3 — CID 173417666

IUPACcalcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(C(=O)O)cccc1C(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H18O3.Ca.2H/c1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;;;/h5-9H,1-4H3,(H,14,15);;;/q;+2;2*-1
InChIKeyDZYAKAWLPFCNAW-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.14
Rot. Bonds4

About calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid

calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid (PubChem CID 173417666) has the molecular formula C13H20CaO3 and a molecular weight of 264.38 g/mol. Its IUPAC name is calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Namecalcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
PubChem CID173417666
Molecular FormulaC13H20CaO3
Molecular Weight264.38 g/mol
Exact Mass264.10
IUPAC Namecalcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(C(=O)O)cccc1C(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H18O3.Ca.2H/c1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;;;/h5-9H,1-4H3,(H,14,15);;;/q;+2;2*-1
InChIKeyDZYAKAWLPFCNAW-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid?
The IUPAC name of calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid (CID 173417666) is calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid?
The canonical SMILES for calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid is CC(C)Oc1c(C(=O)O)cccc1C(C)C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid?
The InChIKey is DZYAKAWLPFCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.Ca.2H/c1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;;;/h5-9H,1-4H3,(H,14,15);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid?
calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid has a molecular weight of 264.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 173417666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).