1-acetyloxyethyl (E)-2-methylbut-2-enoate

C9H14O4 — CID 87922241

IUPAC1-acetyloxyethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-6(2)9(11)13-8(4)12-7(3)10/h5,8H,1-4H3/b6-5+
InChIKeyMILJGBKKSDVNGI-AATRIKPKSA-N
MW186.21 g/mol
LogP1.40
Rot. Bonds3

About 1-acetyloxyethyl (E)-2-methylbut-2-enoate

1-acetyloxyethyl (E)-2-methylbut-2-enoate (PubChem CID 87922241) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-acetyloxyethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name1-acetyloxyethyl (E)-2-methylbut-2-enoate
PubChem CID87922241
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-acetyloxyethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-6(2)9(11)13-8(4)12-7(3)10/h5,8H,1-4H3/b6-5+
InChIKeyMILJGBKKSDVNGI-AATRIKPKSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (E)-2-methylbut-2-enoate?
The IUPAC name of 1-acetyloxyethyl (E)-2-methylbut-2-enoate (CID 87922241) is 1-acetyloxyethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 1-acetyloxyethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 1-acetyloxyethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)OC(C)=O.
What is the InChIKey of 1-acetyloxyethyl (E)-2-methylbut-2-enoate?
The InChIKey is MILJGBKKSDVNGI-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(2)9(11)13-8(4)12-7(3)10/h5,8H,1-4H3/b6-5+.
What are the key properties of 1-acetyloxyethyl (E)-2-methylbut-2-enoate?
1-acetyloxyethyl (E)-2-methylbut-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 87922241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).