(3-ethoxy-3-oxopropyl) butanoate

C9H16O4 — CID 86150326

IUPAC(3-ethoxy-3-oxopropyl) butanoate
SMILESCCCC(=O)OCCC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-8(10)13-7-6-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyQGZXGNNXYUXVPD-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About (3-ethoxy-3-oxopropyl) butanoate

(3-ethoxy-3-oxopropyl) butanoate (PubChem CID 86150326) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl) butanoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl) butanoate
PubChem CID86150326
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3-ethoxy-3-oxopropyl) butanoate
SMILESCCCC(=O)OCCC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-8(10)13-7-6-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyQGZXGNNXYUXVPD-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
2-butanoyloxyethyl butanoate;methane
CID 161018761
ethyl 3-carbamoyloxypropanoate
CID 175485814
ethyl butanoate;formic acid
CID 160963123
methane;propyl butanoate
CID 157187060
3-butanoyloxypropanoic acid;ethane
CID 159299960
5-(3-ethoxy-3-oxopropoxy)-5-oxopentanoic acid
CID 150155538
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
ethyl butanoate;N-ethylethanamine;hydrochloride
CID 175038746

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl) butanoate?
The IUPAC name of (3-ethoxy-3-oxopropyl) butanoate (CID 86150326) is (3-ethoxy-3-oxopropyl) butanoate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl) butanoate?
The canonical SMILES for (3-ethoxy-3-oxopropyl) butanoate is CCCC(=O)OCCC(=O)OCC.
What is the InChIKey of (3-ethoxy-3-oxopropyl) butanoate?
The InChIKey is QGZXGNNXYUXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-8(10)13-7-6-9(11)12-4-2/h3-7H2,1-2H3.
What are the key properties of (3-ethoxy-3-oxopropyl) butanoate?
(3-ethoxy-3-oxopropyl) butanoate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl) butanoate is sourced from PubChem (CID 86150326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).