calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)

C44H62CaO4 — CID 102375877

IUPACcalcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H32O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);/q;;+2/p-2/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;
InChIKeyJRJRIHQIQSJRRM-HOUGKSIUSA-L
MW695.05 g/mol
LogP10.05
Rot. Bonds28

About calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)

calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) (PubChem CID 102375877) has the molecular formula C44H62CaO4 and a molecular weight of 695.05 g/mol. Its IUPAC name is calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate).

Molecular Properties

Compound Namecalcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)
PubChem CID102375877
Molecular FormulaC44H62CaO4
Molecular Weight695.05 g/mol
Exact Mass694.43
IUPAC Namecalcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H32O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);/q;;+2/p-2/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;
InChIKeyJRJRIHQIQSJRRM-HOUGKSIUSA-L
XLogP10.05
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) with MolForge

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Related Compounds

Doconexent
CID 445580
4,7,10,13,16,19-Docosahexaenoic acid
CID 5353594
Docosa-4,7,10,13,16,19-hexaenoic acid
CID 3144
(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
cis-4,7,10,13,16,19-Docosahexaenoic acid
CID 11529985
(4Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 73013253
(7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 172878163
(4Z,7Z,10Z,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034936
docosahexaenoic acid(DHA)
CID 45934466
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoate
CID 40486925
Docosa-4,8,12,15,19-pentaenoic acid
CID 5282849
CID 6433873
CID 6433873

Frequently Asked Questions

What is the IUPAC name of calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)?
The IUPAC name of calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) (CID 102375877) is calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate).
What is the SMILES notation for calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)?
The canonical SMILES for calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)?
The InChIKey is JRJRIHQIQSJRRM-HOUGKSIUSA-L. The full InChI is InChI=1S/2C22H32O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);/q;;+2/p-2/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;.
What are the key properties of calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)?
calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) has a molecular weight of 695.05 g/mol, XLogP of 10.05, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate) is sourced from PubChem (CID 102375877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).