butyl docosa-4,7,10,13,16,19-hexaenoate

C26H40O2 — CID 123582940

IUPACbutyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCC
InChIInChI=1S/C26H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22H,3-4,6,8,11,14,17,20,23-25H2,1-2H3
InChIKeyHWEFNLLURNFGMU-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.81
Rot. Bonds17

About butyl docosa-4,7,10,13,16,19-hexaenoate

butyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 123582940) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is butyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Namebutyl docosa-4,7,10,13,16,19-hexaenoate
PubChem CID123582940
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namebutyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCC
InChIInChI=1S/C26H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22H,3-4,6,8,11,14,17,20,23-25H2,1-2H3
InChIKeyHWEFNLLURNFGMU-UHFFFAOYSA-N
XLogP7.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of butyl docosa-4,7,10,13,16,19-hexaenoate (CID 123582940) is butyl docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for butyl docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for butyl docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCC.
What is the InChIKey of butyl docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is HWEFNLLURNFGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22H,3-4,6,8,11,14,17,20,23-25H2,1-2H3.
What are the key properties of butyl docosa-4,7,10,13,16,19-hexaenoate?
butyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 384.60 g/mol, XLogP of 7.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 123582940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).