dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate

C12H18O4 — CID 131887550

IUPACdimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
SMILESCOC(=O)C(C)=C(C)C(C)=C(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-7(9(3)11(13)15-5)8(2)10(4)12(14)16-6/h1-6H3
InChIKeyNEVLYGNOGAUAGW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds3

About dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate

dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate (PubChem CID 131887550) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
PubChem CID131887550
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
SMILESCOC(=O)C(C)=C(C)C(C)=C(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-7(9(3)11(13)15-5)8(2)10(4)12(14)16-6/h1-6H3
InChIKeyNEVLYGNOGAUAGW-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate 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 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
dimethyl oxalate
CID 11120
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23691555
dimethyl oxalate;hydrochloride
CID 172754902
methyl 4-(acetylhydrazinylidene)-2,3-dimethylpent-2-enoate
CID 72585951
methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
CID 59881195
methyl (Z)-3-chloro-2-methyl-3-(methylamino)prop-2-enoate
CID 166928500
CID 87704486
CID 87704486
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-oxopropanoate;hydrate
CID 172759960
methyl (Z)-4-[4-[[(Z)-4-methoxy-2,3-dimethyl-4-oxobut-2-enoyl]amino]anilino]-2,3-dimethyl-4-oxobut-2-enoate
CID 134489536

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate?
The IUPAC name of dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate (CID 131887550) is dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate?
The canonical SMILES for dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate is COC(=O)C(C)=C(C)C(C)=C(C)C(=O)OC.
What is the InChIKey of dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate?
The InChIKey is NEVLYGNOGAUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(9(3)11(13)15-5)8(2)10(4)12(14)16-6/h1-6H3.
What are the key properties of dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate?
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate is sourced from PubChem (CID 131887550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).