methyl hepta-2,4,6-trienoate

C8H10O2 — CID 556314

IUPACmethyl hepta-2,4,6-trienoate
SMILESC=CC=CC=CC(=O)OC
InChIInChI=1S/C8H10O2/c1-3-4-5-6-7-8(9)10-2/h3-7H,1H2,2H3
InChIKeyINMLJEKOJCNLTL-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.46
Rot. Bonds3

About methyl hepta-2,4,6-trienoate

methyl hepta-2,4,6-trienoate (PubChem CID 556314) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is methyl hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl hepta-2,4,6-trienoate
PubChem CID556314
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namemethyl hepta-2,4,6-trienoate
SMILESC=CC=CC=CC(=O)OC
InChIInChI=1S/C8H10O2/c1-3-4-5-6-7-8(9)10-2/h3-7H,1H2,2H3
InChIKeyINMLJEKOJCNLTL-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.46
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

Dimethyl Fumarate
CID 637568
Dimethyl maleate
CID 5271565
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
2-Butenoic acid, ethyl ester
CID 12191
Allyl sorbate
CID 6435833
Diallyl maleate
CID 5354266
Ethyl trans-crotonate
CID 429065
Butyl crotonate
CID 5366039

Frequently Asked Questions

What is the IUPAC name of methyl hepta-2,4,6-trienoate?
The IUPAC name of methyl hepta-2,4,6-trienoate (CID 556314) is methyl hepta-2,4,6-trienoate.
What is the SMILES notation for methyl hepta-2,4,6-trienoate?
The canonical SMILES for methyl hepta-2,4,6-trienoate is C=CC=CC=CC(=O)OC.
What is the InChIKey of methyl hepta-2,4,6-trienoate?
The InChIKey is INMLJEKOJCNLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-4-5-6-7-8(9)10-2/h3-7H,1H2,2H3.
What are the key properties of methyl hepta-2,4,6-trienoate?
methyl hepta-2,4,6-trienoate has a molecular weight of 138.17 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hepta-2,4,6-trienoate is sourced from PubChem (CID 556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).