calcium;hydride;nonacosanoic acid

C29H60CaO2 — CID 173321722

IUPACcalcium;hydride;nonacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H58O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31;;;/h2-28H2,1H3,(H,30,31);;;/q;+2;2*-1
InChIKeyFMJGUOIYTMRTJZ-UHFFFAOYSA-N
MW480.88 g/mol
LogP10.47
Rot. Bonds27

About calcium;hydride;nonacosanoic acid

calcium;hydride;nonacosanoic acid (PubChem CID 173321722) has the molecular formula C29H60CaO2 and a molecular weight of 480.88 g/mol. Its IUPAC name is calcium;hydride;nonacosanoic acid.

Molecular Properties

Compound Namecalcium;hydride;nonacosanoic acid
PubChem CID173321722
Molecular FormulaC29H60CaO2
Molecular Weight480.88 g/mol
Exact Mass480.42
IUPAC Namecalcium;hydride;nonacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H58O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31;;;/h2-28H2,1H3,(H,30,31);;;/q;+2;2*-1
InChIKeyFMJGUOIYTMRTJZ-UHFFFAOYSA-N
XLogP10.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 510.47
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;bis(octanoic acid)
CID 174951959
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
disodium;hydride;tetradecanoic acid
CID 175149200
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
barium(2+);hydride;tridecanoic acid
CID 174792677
sodium;dodecanoic acid;hydride
CID 173060618
disodium;hydride;icosanoic acid
CID 175560905
decamagnesium;hydride;bis(octadecanoic acid)
CID 173211528

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;nonacosanoic acid?
The IUPAC name of calcium;hydride;nonacosanoic acid (CID 173321722) is calcium;hydride;nonacosanoic acid.
What is the SMILES notation for calcium;hydride;nonacosanoic acid?
The canonical SMILES for calcium;hydride;nonacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;nonacosanoic acid?
The InChIKey is FMJGUOIYTMRTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31;;;/h2-28H2,1H3,(H,30,31);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;nonacosanoic acid?
calcium;hydride;nonacosanoic acid has a molecular weight of 480.88 g/mol, XLogP of 10.47, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;nonacosanoic acid is sourced from PubChem (CID 173321722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).