dimethyl (E)-5-acetylhex-2-enedioate

C10H14O5 — CID 15780893

IUPACdimethyl (E)-5-acetylhex-2-enedioate
SMILESCOC(=O)/C=C/CC(C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(11)8(10(13)15-3)5-4-6-9(12)14-2/h4,6,8H,5H2,1-3H3/b6-4+
InChIKeyLUBWDJBJHWFFMX-GQCTYLIASA-N
MW214.22 g/mol
LogP0.48
Rot. Bonds5

About dimethyl (E)-5-acetylhex-2-enedioate

dimethyl (E)-5-acetylhex-2-enedioate (PubChem CID 15780893) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl (E)-5-acetylhex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-5-acetylhex-2-enedioate
PubChem CID15780893
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl (E)-5-acetylhex-2-enedioate
SMILESCOC(=O)/C=C/CC(C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(11)8(10(13)15-3)5-4-6-9(12)14-2/h4,6,8H,5H2,1-3H3/b6-4+
InChIKeyLUBWDJBJHWFFMX-GQCTYLIASA-N
XLogP0.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.48
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

Methyl 2,4adimethyla3,6adioxocyclohexaa1,4adienea1acarboxylate
CID 102183619
(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate
CID 11379050
Methoxycarbonyl-1,4-benzoquinone
CID 543076
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
ethyl (E)-4-acetyl-5-oxohex-2-enoate
CID 101775283
Dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate
CID 12598823
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
methyl (E)-2-acetyl-4-methylpent-2-enoate
CID 12431965
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10889591
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-5-acetylhex-2-enedioate?
The IUPAC name of dimethyl (E)-5-acetylhex-2-enedioate (CID 15780893) is dimethyl (E)-5-acetylhex-2-enedioate.
What is the SMILES notation for dimethyl (E)-5-acetylhex-2-enedioate?
The canonical SMILES for dimethyl (E)-5-acetylhex-2-enedioate is COC(=O)/C=C/CC(C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-5-acetylhex-2-enedioate?
The InChIKey is LUBWDJBJHWFFMX-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14O5/c1-7(11)8(10(13)15-3)5-4-6-9(12)14-2/h4,6,8H,5H2,1-3H3/b6-4+.
What are the key properties of dimethyl (E)-5-acetylhex-2-enedioate?
dimethyl (E)-5-acetylhex-2-enedioate has a molecular weight of 214.22 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-5-acetylhex-2-enedioate is sourced from PubChem (CID 15780893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).