calcium;3-hexoxy-3-oxopropanoic acid;hydride

C9H18CaO4 — CID 174967959

IUPACcalcium;3-hexoxy-3-oxopropanoic acid;hydride
SMILESCCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ca.2H/c1-2-3-4-5-6-13-9(12)7-8(10)11;;;/h2-7H2,1H3,(H,10,11);;;/q;+2;2*-1
InChIKeyRHUDGEHDSADEMM-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.43
Rot. Bonds7

About calcium;3-hexoxy-3-oxopropanoic acid;hydride

calcium;3-hexoxy-3-oxopropanoic acid;hydride (PubChem CID 174967959) has the molecular formula C9H18CaO4 and a molecular weight of 230.32 g/mol. Its IUPAC name is calcium;3-hexoxy-3-oxopropanoic acid;hydride.

Molecular Properties

Compound Namecalcium;3-hexoxy-3-oxopropanoic acid;hydride
PubChem CID174967959
Molecular FormulaC9H18CaO4
Molecular Weight230.32 g/mol
Exact Mass230.08
IUPAC Namecalcium;3-hexoxy-3-oxopropanoic acid;hydride
SMILESCCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ca.2H/c1-2-3-4-5-6-13-9(12)7-8(10)11;;;/h2-7H2,1H3,(H,10,11);;;/q;+2;2*-1
InChIKeyRHUDGEHDSADEMM-UHFFFAOYSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
3-butoxy-3-oxopropanoic acid
CID 21201188
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
dioctyl propanedioate;titanium
CID 174779164
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
CID 88669054
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
octyl propanoate;propanoic acid
CID 87090257
tetradecyl 3-oxobutanoate
CID 3018053
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528

Frequently Asked Questions

What is the IUPAC name of calcium;3-hexoxy-3-oxopropanoic acid;hydride?
The IUPAC name of calcium;3-hexoxy-3-oxopropanoic acid;hydride (CID 174967959) is calcium;3-hexoxy-3-oxopropanoic acid;hydride.
What is the SMILES notation for calcium;3-hexoxy-3-oxopropanoic acid;hydride?
The canonical SMILES for calcium;3-hexoxy-3-oxopropanoic acid;hydride is CCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3-hexoxy-3-oxopropanoic acid;hydride?
The InChIKey is RHUDGEHDSADEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.Ca.2H/c1-2-3-4-5-6-13-9(12)7-8(10)11;;;/h2-7H2,1H3,(H,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;3-hexoxy-3-oxopropanoic acid;hydride?
calcium;3-hexoxy-3-oxopropanoic acid;hydride has a molecular weight of 230.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-hexoxy-3-oxopropanoic acid;hydride is sourced from PubChem (CID 174967959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).