dicalcium;octadecanoate;chloride

C18H35Ca2ClO2+2 — CID 161460201

IUPACdicalcium;octadecanoate;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Ca+2].[Cl-]
InChIInChI=1S/C18H36O2.2Ca.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;;1H/q;2*+2;/p-2
InChIKeyWBRSOYQLUNOKPZ-UHFFFAOYSA-L
MW399.09 g/mol
LogP1.24
Rot. Bonds16

About dicalcium;octadecanoate;chloride

dicalcium;octadecanoate;chloride (PubChem CID 161460201) has the molecular formula C18H35Ca2ClO2+2 and a molecular weight of 399.09 g/mol. Its IUPAC name is dicalcium;octadecanoate;chloride.

Molecular Properties

Compound Namedicalcium;octadecanoate;chloride
PubChem CID161460201
Molecular FormulaC18H35Ca2ClO2+2
Molecular Weight399.09 g/mol
Exact Mass398.16
IUPAC Namedicalcium;octadecanoate;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Ca+2].[Cl-]
InChIInChI=1S/C18H36O2.2Ca.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;;1H/q;2*+2;/p-2
InChIKeyWBRSOYQLUNOKPZ-UHFFFAOYSA-L
XLogP1.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.09
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 23623890
CID 23623890
octadecanoate
CID 3033836
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calcium;tris(octadecanoate);oxostibanylium
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tetrakis(octadecanoate);thorium(4+)
CID 160802738

Frequently Asked Questions

What is the IUPAC name of dicalcium;octadecanoate;chloride?
The IUPAC name of dicalcium;octadecanoate;chloride (CID 161460201) is dicalcium;octadecanoate;chloride.
What is the SMILES notation for dicalcium;octadecanoate;chloride?
The canonical SMILES for dicalcium;octadecanoate;chloride is CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Ca+2].[Cl-].
What is the InChIKey of dicalcium;octadecanoate;chloride?
The InChIKey is WBRSOYQLUNOKPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.2Ca.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;;1H/q;2*+2;/p-2.
What are the key properties of dicalcium;octadecanoate;chloride?
dicalcium;octadecanoate;chloride has a molecular weight of 399.09 g/mol, XLogP of 1.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;octadecanoate;chloride is sourced from PubChem (CID 161460201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).