calcium;butyl hydrogen carbonate;hydride

C5H12CaO3 — CID 173385932

IUPACcalcium;butyl hydrogen carbonate;hydride
SMILESCCCCOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O3.Ca.2H/c1-2-3-4-8-5(6)7;;;/h2-4H2,1H3,(H,6,7);;;/q;+2;2*-1
InChIKeyNBTWSRYGIALIJO-UHFFFAOYSA-N
MW160.23 g/mol
LogP1.33
Rot. Bonds3

About calcium;butyl hydrogen carbonate;hydride

calcium;butyl hydrogen carbonate;hydride (PubChem CID 173385932) has the molecular formula C5H12CaO3 and a molecular weight of 160.23 g/mol. Its IUPAC name is calcium;butyl hydrogen carbonate;hydride.

Molecular Properties

Compound Namecalcium;butyl hydrogen carbonate;hydride
PubChem CID173385932
Molecular FormulaC5H12CaO3
Molecular Weight160.23 g/mol
Exact Mass160.04
IUPAC Namecalcium;butyl hydrogen carbonate;hydride
SMILESCCCCOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O3.Ca.2H/c1-2-3-4-8-5(6)7;;;/h2-4H2,1H3,(H,6,7);;;/q;+2;2*-1
InChIKeyNBTWSRYGIALIJO-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;butyl hydrogen carbonate;hydride
CID 174632839
butyl hydrogen carbonate
CID 157271096
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
azane;nonyl hydrogen carbonate
CID 175306231
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
magnesium;dibutyl carbonate;hydride
CID 174500135
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507

Frequently Asked Questions

What is the IUPAC name of calcium;butyl hydrogen carbonate;hydride?
The IUPAC name of calcium;butyl hydrogen carbonate;hydride (CID 173385932) is calcium;butyl hydrogen carbonate;hydride.
What is the SMILES notation for calcium;butyl hydrogen carbonate;hydride?
The canonical SMILES for calcium;butyl hydrogen carbonate;hydride is CCCCOC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;butyl hydrogen carbonate;hydride?
The InChIKey is NBTWSRYGIALIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.Ca.2H/c1-2-3-4-8-5(6)7;;;/h2-4H2,1H3,(H,6,7);;;/q;+2;2*-1.
What are the key properties of calcium;butyl hydrogen carbonate;hydride?
calcium;butyl hydrogen carbonate;hydride has a molecular weight of 160.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;butyl hydrogen carbonate;hydride is sourced from PubChem (CID 173385932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).