diethyl (E)-6-acetyl-6-methylhept-2-enedioate

C14H22O5 — CID 14491868

IUPACdiethyl (E)-6-acetyl-6-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/CCC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-18-12(16)9-7-8-10-14(4,11(3)15)13(17)19-6-2/h7,9H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyIUETWDXGPSTZMU-VQHVLOKHSA-N
MW270.32 g/mol
LogP2.04
Rot. Bonds8

About diethyl (E)-6-acetyl-6-methylhept-2-enedioate

diethyl (E)-6-acetyl-6-methylhept-2-enedioate (PubChem CID 14491868) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is diethyl (E)-6-acetyl-6-methylhept-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-6-acetyl-6-methylhept-2-enedioate
PubChem CID14491868
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namediethyl (E)-6-acetyl-6-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/CCC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-18-12(16)9-7-8-10-14(4,11(3)15)13(17)19-6-2/h7,9H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyIUETWDXGPSTZMU-VQHVLOKHSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
CID 11310128
ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
CID 12023263
ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
CID 12023264
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
(4,4-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 44370297
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
(5,5-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15139386
Prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 10511568
ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10537996

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-6-acetyl-6-methylhept-2-enedioate?
The IUPAC name of diethyl (E)-6-acetyl-6-methylhept-2-enedioate (CID 14491868) is diethyl (E)-6-acetyl-6-methylhept-2-enedioate.
What is the SMILES notation for diethyl (E)-6-acetyl-6-methylhept-2-enedioate?
The canonical SMILES for diethyl (E)-6-acetyl-6-methylhept-2-enedioate is CCOC(=O)/C=C/CCC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (E)-6-acetyl-6-methylhept-2-enedioate?
The InChIKey is IUETWDXGPSTZMU-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-18-12(16)9-7-8-10-14(4,11(3)15)13(17)19-6-2/h7,9H,5-6,8,10H2,1-4H3/b9-7+.
What are the key properties of diethyl (E)-6-acetyl-6-methylhept-2-enedioate?
diethyl (E)-6-acetyl-6-methylhept-2-enedioate has a molecular weight of 270.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-6-acetyl-6-methylhept-2-enedioate is sourced from PubChem (CID 14491868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).