6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate

C11H15NO4 — CID 10609234

IUPAC6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate
SMILESCCOC(=O)C(C)(C#N)C/C=C/C(=O)OC
InChIInChI=1S/C11H15NO4/c1-4-16-10(14)11(2,8-12)7-5-6-9(13)15-3/h5-6H,4,7H2,1-3H3/b6-5+
InChIKeyPWEDMBXXUSHTHA-AATRIKPKSA-N
MW225.24 g/mol
LogP1.20
Rot. Bonds5

About 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate

6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate (PubChem CID 10609234) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate
PubChem CID10609234
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate
SMILESCCOC(=O)C(C)(C#N)C/C=C/C(=O)OC
InChIInChI=1S/C11H15NO4/c1-4-16-10(14)11(2,8-12)7-5-6-9(13)15-3/h5-6H,4,7H2,1-3H3/b6-5+
InChIKeyPWEDMBXXUSHTHA-AATRIKPKSA-N
XLogP1.20
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
CID 10948114
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
ethyl 2-cyano-3-cyclopentyl-2-methylpropanoate
CID 114290116
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
CID 117060139
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
1-O,1-O-diethyl 4-O-methyl (E)-1-[(R)-(3-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]but-3-ene-1,1,4-tricarboxylate
CID 164678459
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-5,5-dicyanopent-2-enoate
CID 134993883

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate?
The IUPAC name of 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate (CID 10609234) is 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate.
What is the SMILES notation for 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate?
The canonical SMILES for 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate is CCOC(=O)C(C)(C#N)C/C=C/C(=O)OC.
What is the InChIKey of 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate?
The InChIKey is PWEDMBXXUSHTHA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-16-10(14)11(2,8-12)7-5-6-9(13)15-3/h5-6H,4,7H2,1-3H3/b6-5+.
What are the key properties of 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate?
6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate has a molecular weight of 225.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate is sourced from PubChem (CID 10609234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).