propyl 2-ethoxy-2-methoxyacetate

C8H16O4 — CID 139936525

IUPACpropyl 2-ethoxy-2-methoxyacetate
SMILESCCCOC(=O)C(OC)OCC
InChIInChI=1S/C8H16O4/c1-4-6-12-7(9)8(10-3)11-5-2/h8H,4-6H2,1-3H3
InChIKeyHTCGPONSTXLVLX-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds6

About propyl 2-ethoxy-2-methoxyacetate

propyl 2-ethoxy-2-methoxyacetate (PubChem CID 139936525) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is propyl 2-ethoxy-2-methoxyacetate.

Molecular Properties

Compound Namepropyl 2-ethoxy-2-methoxyacetate
PubChem CID139936525
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namepropyl 2-ethoxy-2-methoxyacetate
SMILESCCCOC(=O)C(OC)OCC
InChIInChI=1S/C8H16O4/c1-4-6-12-7(9)8(10-3)11-5-2/h8H,4-6H2,1-3H3
InChIKeyHTCGPONSTXLVLX-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,3-dimethoxybutanedioate
CID 139989452
2-ethoxy-2-methoxyacetamide
CID 54503538
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
butyl 2,2-dipropoxyacetate
CID 139936531
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
3-hydroxypropyl 2,2-dimethoxyacetate
CID 154099024
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
ethyl 3,3-diethoxy-2-methoxypropanoate
CID 21412310

Frequently Asked Questions

What is the IUPAC name of propyl 2-ethoxy-2-methoxyacetate?
The IUPAC name of propyl 2-ethoxy-2-methoxyacetate (CID 139936525) is propyl 2-ethoxy-2-methoxyacetate.
What is the SMILES notation for propyl 2-ethoxy-2-methoxyacetate?
The canonical SMILES for propyl 2-ethoxy-2-methoxyacetate is CCCOC(=O)C(OC)OCC.
What is the InChIKey of propyl 2-ethoxy-2-methoxyacetate?
The InChIKey is HTCGPONSTXLVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-6-12-7(9)8(10-3)11-5-2/h8H,4-6H2,1-3H3.
What are the key properties of propyl 2-ethoxy-2-methoxyacetate?
propyl 2-ethoxy-2-methoxyacetate has a molecular weight of 176.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-ethoxy-2-methoxyacetate is sourced from PubChem (CID 139936525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).