1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate

C12H18O5 — CID 11032061

IUPAC1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate
SMILESCCOC(=O)/C(C)=C(C)/C(=C\OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-17-11(13)9(3)8(2)10(7-15-4)12(14)16-5/h7H,6H2,1-5H3/b9-8+,10-7+
InChIKeyUOBYDNZXCVODQU-DGLUDJRXSA-N
MW242.27 g/mol
LogP1.59
Rot. Bonds5

About 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate

1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate (PubChem CID 11032061) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate
PubChem CID11032061
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate
SMILESCCOC(=O)/C(C)=C(C)/C(=C\OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-17-11(13)9(3)8(2)10(7-15-4)12(14)16-5/h7H,6H2,1-5H3/b9-8+,10-7+
InChIKeyUOBYDNZXCVODQU-DGLUDJRXSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
1,4-Diethyl 2,3-bis(1-methylethylidene)butanedioate
CID 11528968
Nocapyrone E
CID 53345949
3-Ethyl-6-pent-2-en-2-ylpyran-2-one
CID 76018277
Methyl 6-methyl-2-oxo-2H-pyran-5-carboxylate
CID 539675
Dimethyl 2-methyl-6-oxopyran-3,4-dicarboxylate
CID 10704413
Ethyl 2-methyl-6-oxopyran-3-carboxylate
CID 44245108
Diethyl 2-methyl-6-oxopyran-3,4-dicarboxylate
CID 101579532
Ethyl coumalate
CID 348254
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
(E)-diethyl 3-methylpent-2-enedioate
CID 1715082

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate (CID 11032061) is 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate is CCOC(=O)/C(C)=C(C)/C(=C\OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate?
The InChIKey is UOBYDNZXCVODQU-DGLUDJRXSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-17-11(13)9(3)8(2)10(7-15-4)12(14)16-5/h7H,6H2,1-5H3/b9-8+,10-7+.
What are the key properties of 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate?
1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate is sourced from PubChem (CID 11032061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).