methyl (E)-4-(4-oxocyclohexyl)but-2-enoate

C11H16O3 — CID 10943412

IUPACmethyl (E)-4-(4-oxocyclohexyl)but-2-enoate
SMILESCOC(=O)/C=C/CC1CCC(=O)CC1
InChIInChI=1S/C11H16O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyWLEOUEXDKLGFGZ-DUXPYHPUSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl (E)-4-(4-oxocyclohexyl)but-2-enoate

methyl (E)-4-(4-oxocyclohexyl)but-2-enoate (PubChem CID 10943412) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E)-4-(4-oxocyclohexyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-oxocyclohexyl)but-2-enoate
PubChem CID10943412
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (E)-4-(4-oxocyclohexyl)but-2-enoate
SMILESCOC(=O)/C=C/CC1CCC(=O)CC1
InChIInChI=1S/C11H16O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyWLEOUEXDKLGFGZ-DUXPYHPUSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 168297234
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
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propan-2-yl (E)-4-cyclohexyl-4-oxobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-oxocyclohexyl)but-2-enoate?
The IUPAC name of methyl (E)-4-(4-oxocyclohexyl)but-2-enoate (CID 10943412) is methyl (E)-4-(4-oxocyclohexyl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-oxocyclohexyl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(4-oxocyclohexyl)but-2-enoate is COC(=O)/C=C/CC1CCC(=O)CC1.
What is the InChIKey of methyl (E)-4-(4-oxocyclohexyl)but-2-enoate?
The InChIKey is WLEOUEXDKLGFGZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4,9H,3,5-8H2,1H3/b4-2+.
What are the key properties of methyl (E)-4-(4-oxocyclohexyl)but-2-enoate?
methyl (E)-4-(4-oxocyclohexyl)but-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-oxocyclohexyl)but-2-enoate is sourced from PubChem (CID 10943412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).