methyl (4Z,8E)-trideca-4,8,12-trienoate

C14H22O2 — CID 5322113

IUPACmethyl (4Z,8E)-trideca-4,8,12-trienoate
SMILESC=CCC/C=C/CC/C=C\CCC(=O)OC
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10-
InChIKeyCBXFSJPKRGHKGL-WFKFFMJQSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds9

About methyl (4Z,8E)-trideca-4,8,12-trienoate

methyl (4Z,8E)-trideca-4,8,12-trienoate (PubChem CID 5322113) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (4Z,8E)-trideca-4,8,12-trienoate.

Molecular Properties

Compound Namemethyl (4Z,8E)-trideca-4,8,12-trienoate
PubChem CID5322113
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (4Z,8E)-trideca-4,8,12-trienoate
SMILESC=CCC/C=C/CC/C=C\CCC(=O)OC
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10-
InChIKeyCBXFSJPKRGHKGL-WFKFFMJQSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
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

dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl hepta-4,6-dienoate
CID 53405107
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
methyl (Z)-oct-4-enoate
CID 5352774
methyl 4-methylnona-4,8-dienoate
CID 71333092
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (Z)-oct-4-en-7-ynoate
CID 162411780
methyl undeca-5,9-dienoate
CID 57288687
methyl 6-(diethylamino)hex-4-enoate
CID 54483728
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,8E)-trideca-4,8,12-trienoate?
The IUPAC name of methyl (4Z,8E)-trideca-4,8,12-trienoate (CID 5322113) is methyl (4Z,8E)-trideca-4,8,12-trienoate.
What is the SMILES notation for methyl (4Z,8E)-trideca-4,8,12-trienoate?
The canonical SMILES for methyl (4Z,8E)-trideca-4,8,12-trienoate is C=CCC/C=C/CC/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,8E)-trideca-4,8,12-trienoate?
The InChIKey is CBXFSJPKRGHKGL-WFKFFMJQSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10-.
What are the key properties of methyl (4Z,8E)-trideca-4,8,12-trienoate?
methyl (4Z,8E)-trideca-4,8,12-trienoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,8E)-trideca-4,8,12-trienoate is sourced from PubChem (CID 5322113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).