sodium docosa-2,4,6,8,10,12-hexaenoate

C22H31NaO2 — CID 173150739

IUPACsodium docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[O-].[Na+]
InChIInChI=1S/C22H32O2.Na/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;+1/p-1
InChIKeyITWHJMSFDYRXSS-UHFFFAOYSA-M
MW350.48 g/mol
LogP2.22
Rot. Bonds14

About sodium docosa-2,4,6,8,10,12-hexaenoate

sodium docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 173150739) has the molecular formula C22H31NaO2 and a molecular weight of 350.48 g/mol. Its IUPAC name is sodium docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Namesodium docosa-2,4,6,8,10,12-hexaenoate
PubChem CID173150739
Molecular FormulaC22H31NaO2
Molecular Weight350.48 g/mol
Exact Mass350.22
IUPAC Namesodium docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[O-].[Na+]
InChIInChI=1S/C22H32O2.Na/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;+1/p-1
InChIKeyITWHJMSFDYRXSS-UHFFFAOYSA-M
XLogP2.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

sodium icosa-2,4,6,8-tetraenoate
CID 165168536
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
lithium docosa-2,4,6,8,10,12-hexaenoate
CID 74087716
silver icosa-2,4,6,8,10-pentaenoate
CID 173148678
potassium (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 23712824
silver docosa-2,4,6,8,10,12-hexaenoate
CID 173148941
bismuth bis((2E,4E)-dodeca-2,4-dienoate)
CID 6433559
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
pentadeca-3,5,7-trien-2-one
CID 91106763
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758

Frequently Asked Questions

What is the IUPAC name of sodium docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of sodium docosa-2,4,6,8,10,12-hexaenoate (CID 173150739) is sodium docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for sodium docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for sodium docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[O-].[Na+].
What is the InChIKey of sodium docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is ITWHJMSFDYRXSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O2.Na/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;+1/p-1.
What are the key properties of sodium docosa-2,4,6,8,10,12-hexaenoate?
sodium docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 350.48 g/mol, XLogP of 2.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 173150739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).