calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride

C22H34CaO2 — CID 175071372

IUPACcalcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O2.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;;;/h10-21H,2-9H2,1H3,(H,23,24);;;/q;+2;2*-1
InChIKeyRGMJCHDZYDTNTJ-UHFFFAOYSA-N
MW370.59 g/mol
LogP6.39
Rot. Bonds14

About calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride

calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride (PubChem CID 175071372) has the molecular formula C22H34CaO2 and a molecular weight of 370.59 g/mol. Its IUPAC name is calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride.

Molecular Properties

Compound Namecalcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride
PubChem CID175071372
Molecular FormulaC22H34CaO2
Molecular Weight370.59 g/mol
Exact Mass370.22
IUPAC Namecalcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O2.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;;;/h10-21H,2-9H2,1H3,(H,23,24);;;/q;+2;2*-1
InChIKeyRGMJCHDZYDTNTJ-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride?
The IUPAC name of calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride (CID 175071372) is calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride.
What is the SMILES notation for calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride?
The canonical SMILES for calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride?
The InChIKey is RGMJCHDZYDTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2.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;;;/h10-21H,2-9H2,1H3,(H,23,24);;;/q;+2;2*-1.
What are the key properties of calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride?
calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride has a molecular weight of 370.59 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride is sourced from PubChem (CID 175071372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).