methyl 15-oxopentadeca-5,9,11,13-tetraenoate

C16H22O3 — CID 170905347

IUPACmethyl 15-oxopentadeca-5,9,11,13-tetraenoate
SMILESCOC(=O)CCCC=CCCC=CC=CC=CC=O
InChIInChI=1S/C16H22O3/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h3,5-9,11,13,15H,2,4,10,12,14H2,1H3
InChIKeyQUGKGYHAGJANCE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds10

About methyl 15-oxopentadeca-5,9,11,13-tetraenoate

methyl 15-oxopentadeca-5,9,11,13-tetraenoate (PubChem CID 170905347) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 15-oxopentadeca-5,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl 15-oxopentadeca-5,9,11,13-tetraenoate
PubChem CID170905347
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 15-oxopentadeca-5,9,11,13-tetraenoate
SMILESCOC(=O)CCCC=CCCC=CC=CC=CC=O
InChIInChI=1S/C16H22O3/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h3,5-9,11,13,15H,2,4,10,12,14H2,1H3
InChIKeyQUGKGYHAGJANCE-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 15-oxopentadeca-5,9,11,13-tetraenoate?
The IUPAC name of methyl 15-oxopentadeca-5,9,11,13-tetraenoate (CID 170905347) is methyl 15-oxopentadeca-5,9,11,13-tetraenoate.
What is the SMILES notation for methyl 15-oxopentadeca-5,9,11,13-tetraenoate?
The canonical SMILES for methyl 15-oxopentadeca-5,9,11,13-tetraenoate is COC(=O)CCCC=CCCC=CC=CC=CC=O.
What is the InChIKey of methyl 15-oxopentadeca-5,9,11,13-tetraenoate?
The InChIKey is QUGKGYHAGJANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h3,5-9,11,13,15H,2,4,10,12,14H2,1H3.
What are the key properties of methyl 15-oxopentadeca-5,9,11,13-tetraenoate?
methyl 15-oxopentadeca-5,9,11,13-tetraenoate has a molecular weight of 262.35 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-oxopentadeca-5,9,11,13-tetraenoate is sourced from PubChem (CID 170905347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).