butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C22H36O2 — CID 91697552

IUPACbutyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCC
InChIInChI=1S/C22H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13,15-16H,3-4,6,8,11,14,17-21H2,1-2H3/b7-5-,10-9-,13-12-,16-15-
InChIKeyXVSLAFUHADZTLL-KUXGPOOQSA-N
MW332.53 g/mol
LogP6.70
Rot. Bonds15

About butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 91697552) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Namebutyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
PubChem CID91697552
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namebutyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCC
InChIInChI=1S/C22H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13,15-16H,3-4,6,8,11,14,17-21H2,1-2H3/b7-5-,10-9-,13-12-,16-15-
InChIKeyXVSLAFUHADZTLL-KUXGPOOQSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.70
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 (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The IUPAC name of butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 91697552) is butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The canonical SMILES for butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCC.
What is the InChIKey of butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The InChIKey is XVSLAFUHADZTLL-KUXGPOOQSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13,15-16H,3-4,6,8,11,14,17-21H2,1-2H3/b7-5-,10-9-,13-12-,16-15-.
What are the key properties of butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 332.53 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 91697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).