2,2-dimethoxyethyl prop-2-enoate

C7H12O4 — CID 14764849

IUPAC2,2-dimethoxyethyl prop-2-enoate
SMILESC=CC(=O)OCC(OC)OC
InChIInChI=1S/C7H12O4/c1-4-6(8)11-5-7(9-2)10-3/h4,7H,1,5H2,2-3H3
InChIKeyRQEXIBJHJFJGAC-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.33
Rot. Bonds5

About 2,2-dimethoxyethyl prop-2-enoate

2,2-dimethoxyethyl prop-2-enoate (PubChem CID 14764849) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2,2-dimethoxyethyl prop-2-enoate.

Molecular Properties

Compound Name2,2-dimethoxyethyl prop-2-enoate
PubChem CID14764849
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2,2-dimethoxyethyl prop-2-enoate
SMILESC=CC(=O)OCC(OC)OC
InChIInChI=1S/C7H12O4/c1-4-6(8)11-5-7(9-2)10-3/h4,7H,1,5H2,2-3H3
InChIKeyRQEXIBJHJFJGAC-UHFFFAOYSA-N
XLogP0.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.33
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 2,2-dimethoxyethyl prop-2-enoate?
The IUPAC name of 2,2-dimethoxyethyl prop-2-enoate (CID 14764849) is 2,2-dimethoxyethyl prop-2-enoate.
What is the SMILES notation for 2,2-dimethoxyethyl prop-2-enoate?
The canonical SMILES for 2,2-dimethoxyethyl prop-2-enoate is C=CC(=O)OCC(OC)OC.
What is the InChIKey of 2,2-dimethoxyethyl prop-2-enoate?
The InChIKey is RQEXIBJHJFJGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-6(8)11-5-7(9-2)10-3/h4,7H,1,5H2,2-3H3.
What are the key properties of 2,2-dimethoxyethyl prop-2-enoate?
2,2-dimethoxyethyl prop-2-enoate has a molecular weight of 160.17 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl prop-2-enoate is sourced from PubChem (CID 14764849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).