calcium;hydride;phenoxybenzene;propanoic acid;dihydrate

C15H22CaO5 — CID 173246790

IUPACcalcium;hydride;phenoxybenzene;propanoic acid;dihydrate
SMILESCCC(=O)O.O.O.[Ca+2].[H-].[H-].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H6O2.Ca.2H2O.2H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3(4)5;;;;;/h1-10H;2H2,1H3,(H,4,5);;2*1H2;;/q;;+2;;;2*-1
InChIKeyYYWOHFDNYWDGAJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.15
Rot. Bonds3

About calcium;hydride;phenoxybenzene;propanoic acid;dihydrate

calcium;hydride;phenoxybenzene;propanoic acid;dihydrate (PubChem CID 173246790) has the molecular formula C15H22CaO5 and a molecular weight of 322.41 g/mol. Its IUPAC name is calcium;hydride;phenoxybenzene;propanoic acid;dihydrate.

Molecular Properties

Compound Namecalcium;hydride;phenoxybenzene;propanoic acid;dihydrate
PubChem CID173246790
Molecular FormulaC15H22CaO5
Molecular Weight322.41 g/mol
Exact Mass322.11
IUPAC Namecalcium;hydride;phenoxybenzene;propanoic acid;dihydrate
SMILESCCC(=O)O.O.O.[Ca+2].[H-].[H-].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H6O2.Ca.2H2O.2H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3(4)5;;;;;/h1-10H;2H2,1H3,(H,4,5);;2*1H2;;/q;;+2;;;2*-1
InChIKeyYYWOHFDNYWDGAJ-UHFFFAOYSA-N
XLogP2.15
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67658817
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CID 90923491
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CID 175422794
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potassium;hydride;phenoxybenzene
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CID 174609290
phenoxybenzene;phenyl acetate
CID 159251324
phenyl propanoate
CID 161258381
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CID 174986322
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799885
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CID 161329594
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CID 70424209

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;phenoxybenzene;propanoic acid;dihydrate?
The IUPAC name of calcium;hydride;phenoxybenzene;propanoic acid;dihydrate (CID 173246790) is calcium;hydride;phenoxybenzene;propanoic acid;dihydrate.
What is the SMILES notation for calcium;hydride;phenoxybenzene;propanoic acid;dihydrate?
The canonical SMILES for calcium;hydride;phenoxybenzene;propanoic acid;dihydrate is CCC(=O)O.O.O.[Ca+2].[H-].[H-].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of calcium;hydride;phenoxybenzene;propanoic acid;dihydrate?
The InChIKey is YYWOHFDNYWDGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C3H6O2.Ca.2H2O.2H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3(4)5;;;;;/h1-10H;2H2,1H3,(H,4,5);;2*1H2;;/q;;+2;;;2*-1.
What are the key properties of calcium;hydride;phenoxybenzene;propanoic acid;dihydrate?
calcium;hydride;phenoxybenzene;propanoic acid;dihydrate has a molecular weight of 322.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;phenoxybenzene;propanoic acid;dihydrate is sourced from PubChem (CID 173246790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).