calcium;hydride;tritriacontanoic acid

C33H68CaO2 — CID 173321714

IUPACcalcium;hydride;tritriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C33H66O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35;;;/h2-32H2,1H3,(H,34,35);;;/q;+2;2*-1
InChIKeyVPIWBFVTHWGFEP-UHFFFAOYSA-N
MW536.98 g/mol
LogP12.03
Rot. Bonds31

About calcium;hydride;tritriacontanoic acid

calcium;hydride;tritriacontanoic acid (PubChem CID 173321714) has the molecular formula C33H68CaO2 and a molecular weight of 536.98 g/mol. Its IUPAC name is calcium;hydride;tritriacontanoic acid.

Molecular Properties

Compound Namecalcium;hydride;tritriacontanoic acid
PubChem CID173321714
Molecular FormulaC33H68CaO2
Molecular Weight536.98 g/mol
Exact Mass536.48
IUPAC Namecalcium;hydride;tritriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C33H66O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35;;;/h2-32H2,1H3,(H,34,35);;;/q;+2;2*-1
InChIKeyVPIWBFVTHWGFEP-UHFFFAOYSA-N
XLogP12.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 512.03
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;nonacosanoic acid
CID 173321722
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
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
barium(2+);hydride;tridecanoic acid
CID 174792677
disodium;hydride;tetradecanoic acid
CID 175149200
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;tritriacontanoic acid?
The IUPAC name of calcium;hydride;tritriacontanoic acid (CID 173321714) is calcium;hydride;tritriacontanoic acid.
What is the SMILES notation for calcium;hydride;tritriacontanoic acid?
The canonical SMILES for calcium;hydride;tritriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;tritriacontanoic acid?
The InChIKey is VPIWBFVTHWGFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35;;;/h2-32H2,1H3,(H,34,35);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;tritriacontanoic acid?
calcium;hydride;tritriacontanoic acid has a molecular weight of 536.98 g/mol, XLogP of 12.03, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;tritriacontanoic acid is sourced from PubChem (CID 173321714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).