ethyl 3-ethoxypropanoate

C7H14O3 — CID 12989

IUPACethyl 3-ethoxypropanoate
SMILESCCOCCC(=O)OCC
InChIInChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3
InChIKeyBHXIWUJLHYHGSJ-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3-ethoxypropanoate

ethyl 3-ethoxypropanoate (PubChem CID 12989) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is ethyl 3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxypropanoate
PubChem CID12989
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Nameethyl 3-ethoxypropanoate
SMILESCCOCCC(=O)OCC
InChIInChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3
InChIKeyBHXIWUJLHYHGSJ-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl propionate
CID 11529
Diethyl Malonate
CID 7761
Ethyl Propionate
CID 7749
Propyl propionate
CID 7803
Dimethyl malonate
CID 7943
Methyl 3-methoxypropionate
CID 19710
Ethyl 3-hydroxypropanoate
CID 12870589
Diethyl fluoromalonate
CID 12702
3-Ethoxypropionic acid
CID 61351
Propanoic acid, 3-methoxy-, ethyl ester
CID 82767
Propylene glycol monoethyl ether acetate
CID 14847874
4-(Acetyloxy)-2-butanone
CID 139100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxypropanoate?
The IUPAC name of ethyl 3-ethoxypropanoate (CID 12989) is ethyl 3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-ethoxypropanoate?
The canonical SMILES for ethyl 3-ethoxypropanoate is CCOCCC(=O)OCC.
What is the InChIKey of ethyl 3-ethoxypropanoate?
The InChIKey is BHXIWUJLHYHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 3-ethoxypropanoate?
ethyl 3-ethoxypropanoate has a molecular weight of 146.19 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxypropanoate is sourced from PubChem (CID 12989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).