methyl (E)-4-cyclopropyl-4-oxobut-2-enoate

C8H10O3 — CID 155525994

IUPACmethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)C1CC1
InChIInChI=1S/C8H10O3/c1-11-8(10)5-4-7(9)6-2-3-6/h4-6H,2-3H2,1H3/b5-4+
InChIKeyCTKSUVIPGSDITI-SNAWJCMRSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds3

About methyl (E)-4-cyclopropyl-4-oxobut-2-enoate

methyl (E)-4-cyclopropyl-4-oxobut-2-enoate (PubChem CID 155525994) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (E)-4-cyclopropyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
PubChem CID155525994
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)C1CC1
InChIInChI=1S/C8H10O3/c1-11-8(10)5-4-7(9)6-2-3-6/h4-6H,2-3H2,1H3/b5-4+
InChIKeyCTKSUVIPGSDITI-SNAWJCMRSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
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

propan-2-yl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155549390
ethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155555215
methyl (E)-5,5-dimethyl-4-oxohex-2-enoate
CID 12064839
ethyl (E)-4-oxohept-2-enoate
CID 89001915
2-Hexenoic acid, 5-methyl-4-oxo-, methyl ester, (E)-
CID 11084121
ethyl (E)-4-acetyl-5-oxohex-2-enoate
CID 101775283
ethyl (E)-5-methyl-4-oxohex-2-enoate
CID 15146619
methyl (E)-2-methyl-6-oxohept-2-enoate
CID 11182877
[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate
CID 11265242
methyl (E)-6-oxohept-2-enoate
CID 11298094
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methyl (E)-5-acetyl-6-oxohept-2-enoate
CID 12210750

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-cyclopropyl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-cyclopropyl-4-oxobut-2-enoate (CID 155525994) is methyl (E)-4-cyclopropyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-cyclopropyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-cyclopropyl-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)C1CC1.
What is the InChIKey of methyl (E)-4-cyclopropyl-4-oxobut-2-enoate?
The InChIKey is CTKSUVIPGSDITI-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)5-4-7(9)6-2-3-6/h4-6H,2-3H2,1H3/b5-4+.
What are the key properties of methyl (E)-4-cyclopropyl-4-oxobut-2-enoate?
methyl (E)-4-cyclopropyl-4-oxobut-2-enoate has a molecular weight of 154.16 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-cyclopropyl-4-oxobut-2-enoate is sourced from PubChem (CID 155525994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).