calcium;hydride;3-oxo-3-undecoxypropanoic acid

C14H28CaO4 — CID 174967752

IUPACcalcium;hydride;3-oxo-3-undecoxypropanoic acid
SMILESCCCCCCCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H26O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-18-14(17)12-13(15)16;;;/h2-12H2,1H3,(H,15,16);;;/q;+2;2*-1
InChIKeyIMFIJSDSJRWXNA-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.38
Rot. Bonds12

About calcium;hydride;3-oxo-3-undecoxypropanoic acid

calcium;hydride;3-oxo-3-undecoxypropanoic acid (PubChem CID 174967752) has the molecular formula C14H28CaO4 and a molecular weight of 300.45 g/mol. Its IUPAC name is calcium;hydride;3-oxo-3-undecoxypropanoic acid.

Molecular Properties

Compound Namecalcium;hydride;3-oxo-3-undecoxypropanoic acid
PubChem CID174967752
Molecular FormulaC14H28CaO4
Molecular Weight300.45 g/mol
Exact Mass300.16
IUPAC Namecalcium;hydride;3-oxo-3-undecoxypropanoic acid
SMILESCCCCCCCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H26O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-18-14(17)12-13(15)16;;;/h2-12H2,1H3,(H,15,16);;;/q;+2;2*-1
InChIKeyIMFIJSDSJRWXNA-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.38
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;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
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;hydride;3-oxo-3-undecoxypropanoic acid?
The IUPAC name of calcium;hydride;3-oxo-3-undecoxypropanoic acid (CID 174967752) is calcium;hydride;3-oxo-3-undecoxypropanoic acid.
What is the SMILES notation for calcium;hydride;3-oxo-3-undecoxypropanoic acid?
The canonical SMILES for calcium;hydride;3-oxo-3-undecoxypropanoic acid is CCCCCCCCCCCOC(=O)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-oxo-3-undecoxypropanoic acid?
The InChIKey is IMFIJSDSJRWXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-18-14(17)12-13(15)16;;;/h2-12H2,1H3,(H,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-oxo-3-undecoxypropanoic acid?
calcium;hydride;3-oxo-3-undecoxypropanoic acid has a molecular weight of 300.45 g/mol, XLogP of 3.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-oxo-3-undecoxypropanoic acid is sourced from PubChem (CID 174967752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).