methyl (E)-3-cyclobutylbut-2-enoate

C9H14O2 — CID 89095849

IUPACmethyl (E)-3-cyclobutylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C1CCC1
InChIInChI=1S/C9H14O2/c1-7(6-9(10)11-2)8-4-3-5-8/h6,8H,3-5H2,1-2H3/b7-6+
InChIKeyXIMLNNMAHGUWGA-VOTSOKGWSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds2

About methyl (E)-3-cyclobutylbut-2-enoate

methyl (E)-3-cyclobutylbut-2-enoate (PubChem CID 89095849) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (E)-3-cyclobutylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-cyclobutylbut-2-enoate
PubChem CID89095849
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (E)-3-cyclobutylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C1CCC1
InChIInChI=1S/C9H14O2/c1-7(6-9(10)11-2)8-4-3-5-8/h6,8H,3-5H2,1-2H3/b7-6+
InChIKeyXIMLNNMAHGUWGA-VOTSOKGWSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
(E)-3-cyclohexylbut-2-enoic acid
CID 6537440
(Z)-3-cyclohexylbut-2-enamide
CID 19353012
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
CID 75363686
methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
CID 134848242
methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
CID 101371297
methyl 3-hydroxybut-2-enoate
CID 54691070
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-cyclobutylbut-2-enoate?
The IUPAC name of methyl (E)-3-cyclobutylbut-2-enoate (CID 89095849) is methyl (E)-3-cyclobutylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-cyclobutylbut-2-enoate?
The canonical SMILES for methyl (E)-3-cyclobutylbut-2-enoate is COC(=O)/C=C(\C)C1CCC1.
What is the InChIKey of methyl (E)-3-cyclobutylbut-2-enoate?
The InChIKey is XIMLNNMAHGUWGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(6-9(10)11-2)8-4-3-5-8/h6,8H,3-5H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-cyclobutylbut-2-enoate?
methyl (E)-3-cyclobutylbut-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-cyclobutylbut-2-enoate is sourced from PubChem (CID 89095849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).