methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate

C10H14O2 — CID 87948961

IUPACmethyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
SMILESC=C/C(C)=C/C=C(\C)C(=O)OC
InChIInChI=1S/C10H14O2/c1-5-8(2)6-7-9(3)10(11)12-4/h5-7H,1H2,2-4H3/b8-6+,9-7+
InChIKeyDCYKRKPCZDJCSU-CDJQDVQCSA-N
MW166.22 g/mol
LogP2.24
Rot. Bonds3

About methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate

methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate (PubChem CID 87948961) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
PubChem CID87948961
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
SMILESC=C/C(C)=C/C=C(\C)C(=O)OC
InChIInChI=1S/C10H14O2/c1-5-8(2)6-7-9(3)10(11)12-4/h5-7H,1H2,2-4H3/b8-6+,9-7+
InChIKeyDCYKRKPCZDJCSU-CDJQDVQCSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.24
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'}

Analyze methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate
CID 123217834
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (E)-3-(1-methoxyprop-2-enylideneamino)-2-methylprop-2-enoate
CID 166894690
(Z)-but-2-ene;(3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraene
CID 163402506
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate (CID 87948961) is methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate is C=C/C(C)=C/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate?
The InChIKey is DCYKRKPCZDJCSU-CDJQDVQCSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-8(2)6-7-9(3)10(11)12-4/h5-7H,1H2,2-4H3/b8-6+,9-7+.
What are the key properties of methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate?
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate has a molecular weight of 166.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate is sourced from PubChem (CID 87948961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).