methyl (2E,5E)-undeca-2,5,10-trienoate

C12H18O2 — CID 5362640

IUPACmethyl (2E,5E)-undeca-2,5,10-trienoate
SMILESC=CCCC/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3,7-8,10-11H,1,4-6,9H2,2H3/b8-7+,11-10+
InChIKeyOLNCJUGHZDSIAP-ZDVGBALWSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds7

About methyl (2E,5E)-undeca-2,5,10-trienoate

methyl (2E,5E)-undeca-2,5,10-trienoate (PubChem CID 5362640) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (2E,5E)-undeca-2,5,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-undeca-2,5,10-trienoate
PubChem CID5362640
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (2E,5E)-undeca-2,5,10-trienoate
SMILESC=CCCC/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3,7-8,10-11H,1,4-6,9H2,2H3/b8-7+,11-10+
InChIKeyOLNCJUGHZDSIAP-ZDVGBALWSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
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'}

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Related Compounds

methyl (2E)-octadeca-2,17-dienoate
CID 11781391
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
CID 23272486
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate
CID 71373917
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
CID 11448154
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
CID 142476100
CID 142476100

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-undeca-2,5,10-trienoate?
The IUPAC name of methyl (2E,5E)-undeca-2,5,10-trienoate (CID 5362640) is methyl (2E,5E)-undeca-2,5,10-trienoate.
What is the SMILES notation for methyl (2E,5E)-undeca-2,5,10-trienoate?
The canonical SMILES for methyl (2E,5E)-undeca-2,5,10-trienoate is C=CCCC/C=C/C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,5E)-undeca-2,5,10-trienoate?
The InChIKey is OLNCJUGHZDSIAP-ZDVGBALWSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3,7-8,10-11H,1,4-6,9H2,2H3/b8-7+,11-10+.
What are the key properties of methyl (2E,5E)-undeca-2,5,10-trienoate?
methyl (2E,5E)-undeca-2,5,10-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-undeca-2,5,10-trienoate is sourced from PubChem (CID 5362640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).