methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate

C13H16O4 — CID 11379353

IUPACmethyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate
SMILESCOC(=O)C#CCCOC/C=C/C(=O)C1CC1
InChIInChI=1S/C13H16O4/c1-16-13(15)6-2-3-9-17-10-4-5-12(14)11-7-8-11/h4-5,11H,3,7-10H2,1H3/b5-4+
InChIKeyPIXVESRRESICNH-SNAWJCMRSA-N
MW236.27 g/mol
LogP1.10
Rot. Bonds6

About methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate

methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate (PubChem CID 11379353) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate.

Molecular Properties

Compound Namemethyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate
PubChem CID11379353
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate
SMILESCOC(=O)C#CCCOC/C=C/C(=O)C1CC1
InChIInChI=1S/C13H16O4/c1-16-13(15)6-2-3-9-17-10-4-5-12(14)11-7-8-11/h4-5,11H,3,7-10H2,1H3/b5-4+
InChIKeyPIXVESRRESICNH-SNAWJCMRSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate?
The IUPAC name of methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate (CID 11379353) is methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate.
What is the SMILES notation for methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate?
The canonical SMILES for methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate is COC(=O)C#CCCOC/C=C/C(=O)C1CC1.
What is the InChIKey of methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate?
The InChIKey is PIXVESRRESICNH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-13(15)6-2-3-9-17-10-4-5-12(14)11-7-8-11/h4-5,11H,3,7-10H2,1H3/b5-4+.
What are the key properties of methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate?
methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate has a molecular weight of 236.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate is sourced from PubChem (CID 11379353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).