(2-ethoxy-2-oxoethyl) (E)-but-2-enoate

C8H12O4 — CID 22635026

IUPAC(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-5-7(9)12-6-8(10)11-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyRRNYHVYZPKIQDX-HWKANZROSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About (2-ethoxy-2-oxoethyl) (E)-but-2-enoate

(2-ethoxy-2-oxoethyl) (E)-but-2-enoate (PubChem CID 22635026) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
PubChem CID22635026
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-5-7(9)12-6-8(10)11-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyRRNYHVYZPKIQDX-HWKANZROSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
CID 6437035
CID 6437035
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(3-methyl-2-oxopentyl) (E)-but-2-enoate
CID 58048889
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
ethyl (E)-but-2-enoate;styrene
CID 174773304
ethyl 2-carbonochloridoyloxyacetate
CID 13397505

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (E)-but-2-enoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (E)-but-2-enoate (CID 22635026) is (2-ethoxy-2-oxoethyl) (E)-but-2-enoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (E)-but-2-enoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)OCC.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (E)-but-2-enoate?
The InChIKey is RRNYHVYZPKIQDX-HWKANZROSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-7(9)12-6-8(10)11-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of (2-ethoxy-2-oxoethyl) (E)-but-2-enoate?
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (E)-but-2-enoate is sourced from PubChem (CID 22635026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).