calcium;dodecanoic acid;hydride

C12H26CaO2 — CID 172998116

IUPACcalcium;dodecanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H24O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h2-11H2,1H3,(H,13,14);;;/q;+2;2*-1
InChIKeyIOUSDCNXXSYPOA-UHFFFAOYSA-N
MW242.42 g/mol
LogP3.84
Rot. Bonds10

About calcium;dodecanoic acid;hydride

calcium;dodecanoic acid;hydride (PubChem CID 172998116) has the molecular formula C12H26CaO2 and a molecular weight of 242.42 g/mol. Its IUPAC name is calcium;dodecanoic acid;hydride.

Molecular Properties

Compound Namecalcium;dodecanoic acid;hydride
PubChem CID172998116
Molecular FormulaC12H26CaO2
Molecular Weight242.42 g/mol
Exact Mass242.16
IUPAC Namecalcium;dodecanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H24O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h2-11H2,1H3,(H,13,14);;;/q;+2;2*-1
InChIKeyIOUSDCNXXSYPOA-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;alumane;hydride;bis(octadecanoic acid)
CID 173321944
calcium;barium(2+);hydride;octadecanoic acid
CID 174423684
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
barium(2+);hydride;tridecanoic acid
CID 174792677
disodium;hydride;tetradecanoic acid
CID 175149200
disodium;hydride;icosanoic acid
CID 175560905
sodium;dodecanoic acid;hydride
CID 173060618
decamagnesium;hydride;bis(octadecanoic acid)
CID 173211528

Frequently Asked Questions

What is the IUPAC name of calcium;dodecanoic acid;hydride?
The IUPAC name of calcium;dodecanoic acid;hydride (CID 172998116) is calcium;dodecanoic acid;hydride.
What is the SMILES notation for calcium;dodecanoic acid;hydride?
The canonical SMILES for calcium;dodecanoic acid;hydride is CCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;dodecanoic acid;hydride?
The InChIKey is IOUSDCNXXSYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h2-11H2,1H3,(H,13,14);;;/q;+2;2*-1.
What are the key properties of calcium;dodecanoic acid;hydride?
calcium;dodecanoic acid;hydride has a molecular weight of 242.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecanoic acid;hydride is sourced from PubChem (CID 172998116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).