methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate

C11H16O2 — CID 135011954

IUPACmethyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
SMILESC/C=C(C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C11H16O2/c1-5-9(2)8-10(3)6-7-11(12)13-4/h5-8H,1-4H3/b7-6+,9-5+,10-8+
InChIKeyMGPXAPCKYUPGBY-DOKFIKMOSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds3

About methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate

methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate (PubChem CID 135011954) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
PubChem CID135011954
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
SMILESC/C=C(C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C11H16O2/c1-5-9(2)8-10(3)6-7-11(12)13-4/h5-8H,1-4H3/b7-6+,9-5+,10-8+
InChIKeyMGPXAPCKYUPGBY-DOKFIKMOSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 160615105
CID 160615105
12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
CID 162916970
methyl 4-bromohexa-2,4-dienoate
CID 71325947
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl octa-2,4,6-trienedioate
CID 5250542
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate (CID 135011954) is methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate is C/C=C(C)/C=C(C)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate?
The InChIKey is MGPXAPCKYUPGBY-DOKFIKMOSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-9(2)8-10(3)6-7-11(12)13-4/h5-8H,1-4H3/b7-6+,9-5+,10-8+.
What are the key properties of methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate?
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 135011954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).