prop-2-enyl (E)-but-2-enoate

C7H10O2 — CID 5354763

IUPACprop-2-enyl (E)-but-2-enoate
SMILESC=CCOC(=O)/C=C/C
InChIInChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+
InChIKeyWNJBUWVXSNLWEQ-HWKANZROSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds3

About prop-2-enyl (E)-but-2-enoate

prop-2-enyl (E)-but-2-enoate (PubChem CID 5354763) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is prop-2-enyl (E)-but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-but-2-enoate
PubChem CID5354763
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Nameprop-2-enyl (E)-but-2-enoate
SMILESC=CCOC(=O)/C=C/C
InChIInChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+
InChIKeyWNJBUWVXSNLWEQ-HWKANZROSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-but-2-enoate?
The IUPAC name of prop-2-enyl (E)-but-2-enoate (CID 5354763) is prop-2-enyl (E)-but-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-but-2-enoate?
The canonical SMILES for prop-2-enyl (E)-but-2-enoate is C=CCOC(=O)/C=C/C.
What is the InChIKey of prop-2-enyl (E)-but-2-enoate?
The InChIKey is WNJBUWVXSNLWEQ-HWKANZROSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+.
What are the key properties of prop-2-enyl (E)-but-2-enoate?
prop-2-enyl (E)-but-2-enoate has a molecular weight of 126.15 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-but-2-enoate is sourced from PubChem (CID 5354763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).