ethyl (3R)-3-ethoxy-3-methoxypropanoate

C8H16O4 — CID 129409053

IUPACethyl (3R)-3-ethoxy-3-methoxypropanoate
SMILESCCOC(=O)C[C@H](OC)OCC
InChIInChI=1S/C8H16O4/c1-4-11-7(9)6-8(10-3)12-5-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyUJPFTXYKSYJPLT-MRVPVSSYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds6

About ethyl (3R)-3-ethoxy-3-methoxypropanoate

ethyl (3R)-3-ethoxy-3-methoxypropanoate (PubChem CID 129409053) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl (3R)-3-ethoxy-3-methoxypropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-ethoxy-3-methoxypropanoate
PubChem CID129409053
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethyl (3R)-3-ethoxy-3-methoxypropanoate
SMILESCCOC(=O)C[C@H](OC)OCC
InChIInChI=1S/C8H16O4/c1-4-11-7(9)6-8(10-3)12-5-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyUJPFTXYKSYJPLT-MRVPVSSYSA-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

1-ethoxy-1-methoxy-4-methylpentan-3-one
CID 145414514
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
CID 119097783
CID 119097783
ethyl 3,3-dibutoxypropanoate
CID 14297450
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
CID 66222156
tert-butyl 3,3-diethoxypropanoate
CID 13066056
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
6-O-(1,2-dimethoxyethyl) 1-O-ethyl hexanedioate
CID 175289723
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;tin(2+);dichloride
CID 171374953

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-ethoxy-3-methoxypropanoate?
The IUPAC name of ethyl (3R)-3-ethoxy-3-methoxypropanoate (CID 129409053) is ethyl (3R)-3-ethoxy-3-methoxypropanoate.
What is the SMILES notation for ethyl (3R)-3-ethoxy-3-methoxypropanoate?
The canonical SMILES for ethyl (3R)-3-ethoxy-3-methoxypropanoate is CCOC(=O)C[C@H](OC)OCC.
What is the InChIKey of ethyl (3R)-3-ethoxy-3-methoxypropanoate?
The InChIKey is UJPFTXYKSYJPLT-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-11-7(9)6-8(10-3)12-5-2/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-ethoxy-3-methoxypropanoate?
ethyl (3R)-3-ethoxy-3-methoxypropanoate 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 ethyl (3R)-3-ethoxy-3-methoxypropanoate is sourced from PubChem (CID 129409053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).