calcium;hydride;bis(octanoic acid)

C16H34CaO4 — CID 174951959

IUPACcalcium;hydride;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C8H16O2.Ca.2H/c2*1-2-3-4-5-6-7-8(9)10;;;/h2*2-7H2,1H3,(H,9,10);;;/q;;+2;2*-1
InChIKeyKMMAGJBHEVKZSQ-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.71
Rot. Bonds12

About calcium;hydride;bis(octanoic acid)

calcium;hydride;bis(octanoic acid) (PubChem CID 174951959) has the molecular formula C16H34CaO4 and a molecular weight of 330.52 g/mol. Its IUPAC name is calcium;hydride;bis(octanoic acid).

Molecular Properties

Compound Namecalcium;hydride;bis(octanoic acid)
PubChem CID174951959
Molecular FormulaC16H34CaO4
Molecular Weight330.52 g/mol
Exact Mass330.21
IUPAC Namecalcium;hydride;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C8H16O2.Ca.2H/c2*1-2-3-4-5-6-7-8(9)10;;;/h2*2-7H2,1H3,(H,9,10);;;/q;;+2;2*-1
InChIKeyKMMAGJBHEVKZSQ-UHFFFAOYSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;dodecanoic acid;hydride
CID 172998116
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;hydride;bis(octanoic acid)?
The IUPAC name of calcium;hydride;bis(octanoic acid) (CID 174951959) is calcium;hydride;bis(octanoic acid).
What is the SMILES notation for calcium;hydride;bis(octanoic acid)?
The canonical SMILES for calcium;hydride;bis(octanoic acid) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;bis(octanoic acid)?
The InChIKey is KMMAGJBHEVKZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2.Ca.2H/c2*1-2-3-4-5-6-7-8(9)10;;;/h2*2-7H2,1H3,(H,9,10);;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;bis(octanoic acid)?
calcium;hydride;bis(octanoic acid) has a molecular weight of 330.52 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;bis(octanoic acid) is sourced from PubChem (CID 174951959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).