methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate

C9H10O3 — CID 131243397

IUPACmethyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)CC1
InChIInChI=1S/C9H10O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5-6H,2,4H2,1H3/b5-3+
InChIKeyZCTQCVYFYDZNQO-HWKANZROSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate

methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate (PubChem CID 131243397) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
PubChem CID131243397
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)CC1
InChIInChI=1S/C9H10O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5-6H,2,4H2,1H3/b5-3+
InChIKeyZCTQCVYFYDZNQO-HWKANZROSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate (CID 131243397) is methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate is COC(=O)/C=C/C1=CC(=O)CC1.
What is the InChIKey of methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate?
The InChIKey is ZCTQCVYFYDZNQO-HWKANZROSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5-6H,2,4H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate?
methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate is sourced from PubChem (CID 131243397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).