methyl (2E)-3,4-dimethylpenta-2,4-dienoate

C8H12O2 — CID 12685430

IUPACmethyl (2E)-3,4-dimethylpenta-2,4-dienoate
SMILESC=C(C)/C(C)=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-6(2)7(3)5-8(9)10-4/h5H,1H2,2-4H3/b7-5+
InChIKeyCNOFRPWFEYTLTG-FNORWQNLSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds2

About methyl (2E)-3,4-dimethylpenta-2,4-dienoate

methyl (2E)-3,4-dimethylpenta-2,4-dienoate (PubChem CID 12685430) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (2E)-3,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3,4-dimethylpenta-2,4-dienoate
PubChem CID12685430
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (2E)-3,4-dimethylpenta-2,4-dienoate
SMILESC=C(C)/C(C)=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-6(2)7(3)5-8(9)10-4/h5H,1H2,2-4H3/b7-5+
InChIKeyCNOFRPWFEYTLTG-FNORWQNLSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
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)-3,4-dimethylpenta-2,4-dienoate 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

dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate
CID 143730948
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
methyl (Z)-3-methylpent-2-enoate
CID 12524083
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3,4-dimethylpenta-2,4-dienoate?
The IUPAC name of methyl (2E)-3,4-dimethylpenta-2,4-dienoate (CID 12685430) is methyl (2E)-3,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-3,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E)-3,4-dimethylpenta-2,4-dienoate is C=C(C)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E)-3,4-dimethylpenta-2,4-dienoate?
The InChIKey is CNOFRPWFEYTLTG-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(2)7(3)5-8(9)10-4/h5H,1H2,2-4H3/b7-5+.
What are the key properties of methyl (2E)-3,4-dimethylpenta-2,4-dienoate?
methyl (2E)-3,4-dimethylpenta-2,4-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 12685430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).