calcium bis(octan-1-olate)

C16H34CaO2 — CID 87749670

IUPACcalcium bis(octan-1-olate)
SMILESCCCCCCCC[O-].CCCCCCCC[O-].[Ca+2]
InChIInChI=1S/2C8H17O.Ca/c2*1-2-3-4-5-6-7-8-9;/h2*2-8H2,1H3;/q2*-1;+2
InChIKeyYBGHFLPNIGPGHX-UHFFFAOYSA-N
MW298.52 g/mol
LogP3.03
Rot. Bonds12

About calcium bis(octan-1-olate)

calcium bis(octan-1-olate) (PubChem CID 87749670) has the molecular formula C16H34CaO2 and a molecular weight of 298.52 g/mol. Its IUPAC name is calcium bis(octan-1-olate).

Molecular Properties

Compound Namecalcium bis(octan-1-olate)
PubChem CID87749670
Molecular FormulaC16H34CaO2
Molecular Weight298.52 g/mol
Exact Mass298.22
IUPAC Namecalcium bis(octan-1-olate)
SMILESCCCCCCCC[O-].CCCCCCCC[O-].[Ca+2]
InChIInChI=1S/2C8H17O.Ca/c2*1-2-3-4-5-6-7-8-9;/h2*2-8H2,1H3;/q2*-1;+2
InChIKeyYBGHFLPNIGPGHX-UHFFFAOYSA-N
XLogP3.03
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.03
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

calcium bis(decan-1-olate)
CID 141290490
barium(2+);bis(octadecan-1-olate)
CID 23324389
magnesium decan-1-olate
CID 3015949
sodium octadecan-1-olate
CID 23689332
magnesium;butan-1-olate;octan-1-olate
CID 24942472
magnesium;ethane;hexan-1-olate
CID 140967306
decan-1-olate;bis(trimethylazanium);chloride
CID 141321168
aluminum;hexan-1-olate;bis(propan-2-olate)
CID 102269267
calcium pentane-1,5-diolate
CID 141408075
magnesium;butane;pentan-1-olate
CID 141190772
tetrakis((Z)-octadec-9-en-1-olate);bis(titanium(2+))
CID 20838913
sodium;sulfuric acid;tridecan-1-olate
CID 175074836

Frequently Asked Questions

What is the IUPAC name of calcium bis(octan-1-olate)?
The IUPAC name of calcium bis(octan-1-olate) (CID 87749670) is calcium bis(octan-1-olate).
What is the SMILES notation for calcium bis(octan-1-olate)?
The canonical SMILES for calcium bis(octan-1-olate) is CCCCCCCC[O-].CCCCCCCC[O-].[Ca+2].
What is the InChIKey of calcium bis(octan-1-olate)?
The InChIKey is YBGHFLPNIGPGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17O.Ca/c2*1-2-3-4-5-6-7-8-9;/h2*2-8H2,1H3;/q2*-1;+2.
What are the key properties of calcium bis(octan-1-olate)?
calcium bis(octan-1-olate) has a molecular weight of 298.52 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(octan-1-olate) is sourced from PubChem (CID 87749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).