calcium;dodecyl hydrogen carbonate;hydride

C13H28CaO3 — CID 174789528

IUPACcalcium;dodecyl hydrogen carbonate;hydride
SMILESCCCCCCCCCCCCOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H26O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;;;/h2-12H2,1H3,(H,14,15);;;/q;+2;2*-1
InChIKeyKPIUHPMPCKBIDK-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.45
Rot. Bonds11

About calcium;dodecyl hydrogen carbonate;hydride

calcium;dodecyl hydrogen carbonate;hydride (PubChem CID 174789528) has the molecular formula C13H28CaO3 and a molecular weight of 272.44 g/mol. Its IUPAC name is calcium;dodecyl hydrogen carbonate;hydride.

Molecular Properties

Compound Namecalcium;dodecyl hydrogen carbonate;hydride
PubChem CID174789528
Molecular FormulaC13H28CaO3
Molecular Weight272.44 g/mol
Exact Mass272.17
IUPAC Namecalcium;dodecyl hydrogen carbonate;hydride
SMILESCCCCCCCCCCCCOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H26O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;;;/h2-12H2,1H3,(H,14,15);;;/q;+2;2*-1
InChIKeyKPIUHPMPCKBIDK-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze calcium;dodecyl hydrogen carbonate;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839
butyl hydrogen carbonate
CID 157271096
guanidine;hexadecyl hydrogen carbonate;tetramethylazanium
CID 174736902
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
calcium;hydride;octadecyl acetate
CID 174802798
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959

Frequently Asked Questions

What is the IUPAC name of calcium;dodecyl hydrogen carbonate;hydride?
The IUPAC name of calcium;dodecyl hydrogen carbonate;hydride (CID 174789528) is calcium;dodecyl hydrogen carbonate;hydride.
What is the SMILES notation for calcium;dodecyl hydrogen carbonate;hydride?
The canonical SMILES for calcium;dodecyl hydrogen carbonate;hydride is CCCCCCCCCCCCOC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;dodecyl hydrogen carbonate;hydride?
The InChIKey is KPIUHPMPCKBIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;;;/h2-12H2,1H3,(H,14,15);;;/q;+2;2*-1.
What are the key properties of calcium;dodecyl hydrogen carbonate;hydride?
calcium;dodecyl hydrogen carbonate;hydride has a molecular weight of 272.44 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecyl hydrogen carbonate;hydride is sourced from PubChem (CID 174789528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).