butyl 4-oxooctadeca-9,11,13-trienoate

C22H36O3 — CID 54166307

IUPACbutyl 4-oxooctadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCC(=O)CCC(=O)OCCCC
InChIInChI=1S/C22H36O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21(23)18-19-22(24)25-20-6-4-2/h8-13H,3-7,14-20H2,1-2H3
InChIKeyORWLOVDUPVFSDH-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.10
Rot. Bonds16

About butyl 4-oxooctadeca-9,11,13-trienoate

butyl 4-oxooctadeca-9,11,13-trienoate (PubChem CID 54166307) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is butyl 4-oxooctadeca-9,11,13-trienoate.

Molecular Properties

Compound Namebutyl 4-oxooctadeca-9,11,13-trienoate
PubChem CID54166307
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namebutyl 4-oxooctadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCC(=O)CCC(=O)OCCCC
InChIInChI=1S/C22H36O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21(23)18-19-22(24)25-20-6-4-2/h8-13H,3-7,14-20H2,1-2H3
InChIKeyORWLOVDUPVFSDH-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl octadeca-9,11,13-trienoate
CID 168953218
heptyl octadeca-9,11,13-trienoate
CID 142761442
4-oxooctadeca-9,11,13-trienamide
CID 54365478
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
4-methylpentyl tetradec-9-enoate
CID 123622343
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
CID 146373935
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxooctadeca-9,11,13-trienoate?
The IUPAC name of butyl 4-oxooctadeca-9,11,13-trienoate (CID 54166307) is butyl 4-oxooctadeca-9,11,13-trienoate.
What is the SMILES notation for butyl 4-oxooctadeca-9,11,13-trienoate?
The canonical SMILES for butyl 4-oxooctadeca-9,11,13-trienoate is CCCCC=CC=CC=CCCCCC(=O)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-oxooctadeca-9,11,13-trienoate?
The InChIKey is ORWLOVDUPVFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21(23)18-19-22(24)25-20-6-4-2/h8-13H,3-7,14-20H2,1-2H3.
What are the key properties of butyl 4-oxooctadeca-9,11,13-trienoate?
butyl 4-oxooctadeca-9,11,13-trienoate has a molecular weight of 348.53 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxooctadeca-9,11,13-trienoate is sourced from PubChem (CID 54166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).