calcium propyl carbonate

C8H14CaO6 — CID 158672692

IUPACcalcium propyl carbonate
SMILESCCCOC(=O)[O-].CCCOC(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H8O3.Ca/c2*1-2-3-7-4(5)6;/h2*2-3H2,1H3,(H,5,6);/q;;+2/p-2
InChIKeyIEDIYGZYKPFCQD-UHFFFAOYSA-L
MW246.27 g/mol
LogP-0.87
Rot. Bonds4

About calcium propyl carbonate

calcium propyl carbonate (PubChem CID 158672692) has the molecular formula C8H14CaO6 and a molecular weight of 246.27 g/mol. Its IUPAC name is calcium propyl carbonate.

Molecular Properties

Compound Namecalcium propyl carbonate
PubChem CID158672692
Molecular FormulaC8H14CaO6
Molecular Weight246.27 g/mol
Exact Mass246.04
IUPAC Namecalcium propyl carbonate
SMILESCCCOC(=O)[O-].CCCOC(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H8O3.Ca/c2*1-2-3-7-4(5)6;/h2*2-3H2,1H3,(H,5,6);/q;;+2/p-2
InChIKeyIEDIYGZYKPFCQD-UHFFFAOYSA-L
XLogP-0.87
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze calcium propyl carbonate 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

magnesium propyl carbonate
CID 22154995
hexyl carbonate;tin(4+)
CID 161248658
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
dodecyl carbonate;methylazanium
CID 141334888
lithium 2-methoxyethyl carbonate
CID 139846001
3-oxo-3-propoxypropanoate
CID 71358122
2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 131718681
dilithium;4-carboxylatooxybutyl carbonate
CID 101151816
lithium 3-oxo-3-propoxypropanoate
CID 87491607
butane;3-oxo-3-propoxypropanoate
CID 22486022
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
2-aminoethyl carbonate;copper(1+)
CID 174481265

Frequently Asked Questions

What is the IUPAC name of calcium propyl carbonate?
The IUPAC name of calcium propyl carbonate (CID 158672692) is calcium propyl carbonate.
What is the SMILES notation for calcium propyl carbonate?
The canonical SMILES for calcium propyl carbonate is CCCOC(=O)[O-].CCCOC(=O)[O-].[Ca+2].
What is the InChIKey of calcium propyl carbonate?
The InChIKey is IEDIYGZYKPFCQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8O3.Ca/c2*1-2-3-7-4(5)6;/h2*2-3H2,1H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium propyl carbonate?
calcium propyl carbonate has a molecular weight of 246.27 g/mol, XLogP of -0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium propyl carbonate is sourced from PubChem (CID 158672692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).