methyl pentadeca-2,4,9,12-tetraenoate

C16H24O2 — CID 71418279

IUPACmethyl pentadeca-2,4,9,12-tetraenoate
SMILESCCC=CCC=CCCCC=CC=CC(=O)OC
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h4-5,7-8,12-15H,3,6,9-11H2,1-2H3
InChIKeyMKKKFYBINSDXTL-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.35
Rot. Bonds9

About methyl pentadeca-2,4,9,12-tetraenoate

methyl pentadeca-2,4,9,12-tetraenoate (PubChem CID 71418279) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl pentadeca-2,4,9,12-tetraenoate.

Molecular Properties

Compound Namemethyl pentadeca-2,4,9,12-tetraenoate
PubChem CID71418279
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl pentadeca-2,4,9,12-tetraenoate
SMILESCCC=CCC=CCCCC=CC=CC(=O)OC
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h4-5,7-8,12-15H,3,6,9-11H2,1-2H3
InChIKeyMKKKFYBINSDXTL-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.35
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,7E,9E,11E)-tetradeca-2,7,9,11-tetraenoate
CID 24805993
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl deca-2,4,6-trienoate
CID 57131946
methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864

Frequently Asked Questions

What is the IUPAC name of methyl pentadeca-2,4,9,12-tetraenoate?
The IUPAC name of methyl pentadeca-2,4,9,12-tetraenoate (CID 71418279) is methyl pentadeca-2,4,9,12-tetraenoate.
What is the SMILES notation for methyl pentadeca-2,4,9,12-tetraenoate?
The canonical SMILES for methyl pentadeca-2,4,9,12-tetraenoate is CCC=CCC=CCCCC=CC=CC(=O)OC.
What is the InChIKey of methyl pentadeca-2,4,9,12-tetraenoate?
The InChIKey is MKKKFYBINSDXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h4-5,7-8,12-15H,3,6,9-11H2,1-2H3.
What are the key properties of methyl pentadeca-2,4,9,12-tetraenoate?
methyl pentadeca-2,4,9,12-tetraenoate has a molecular weight of 248.37 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pentadeca-2,4,9,12-tetraenoate is sourced from PubChem (CID 71418279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).