methyl dodeca-6,9-dienoate

C13H22O2 — CID 123311078

IUPACmethyl dodeca-6,9-dienoate
SMILESCCC=CCC=CCCCCC(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyFKAIYIVYRUXMFL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About methyl dodeca-6,9-dienoate

methyl dodeca-6,9-dienoate (PubChem CID 123311078) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl dodeca-6,9-dienoate.

Molecular Properties

Compound Namemethyl dodeca-6,9-dienoate
PubChem CID123311078
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl dodeca-6,9-dienoate
SMILESCCC=CCC=CCCCCC(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyFKAIYIVYRUXMFL-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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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Related Compounds

methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (Z)-octadec-15-enoate
CID 12963319
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
methyl hexadeca-9,12-dienoate
CID 549033
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of methyl dodeca-6,9-dienoate?
The IUPAC name of methyl dodeca-6,9-dienoate (CID 123311078) is methyl dodeca-6,9-dienoate.
What is the SMILES notation for methyl dodeca-6,9-dienoate?
The canonical SMILES for methyl dodeca-6,9-dienoate is CCC=CCC=CCCCCC(=O)OC.
What is the InChIKey of methyl dodeca-6,9-dienoate?
The InChIKey is FKAIYIVYRUXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of methyl dodeca-6,9-dienoate?
methyl dodeca-6,9-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl dodeca-6,9-dienoate is sourced from PubChem (CID 123311078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).