(3-ethoxy-3-oxopropyl) 2-methylpropanoate

C9H16O4 — CID 59093040

IUPAC(3-ethoxy-3-oxopropyl) 2-methylpropanoate
SMILESCCOC(=O)CCOC(=O)C(C)C
InChIInChI=1S/C9H16O4/c1-4-12-8(10)5-6-13-9(11)7(2)3/h7H,4-6H2,1-3H3
InChIKeyHMMRTVBFYOTYEN-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds5

About (3-ethoxy-3-oxopropyl) 2-methylpropanoate

(3-ethoxy-3-oxopropyl) 2-methylpropanoate (PubChem CID 59093040) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl) 2-methylpropanoate
PubChem CID59093040
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3-ethoxy-3-oxopropyl) 2-methylpropanoate
SMILESCCOC(=O)CCOC(=O)C(C)C
InChIInChI=1S/C9H16O4/c1-4-12-8(10)5-6-13-9(11)7(2)3/h7H,4-6H2,1-3H3
InChIKeyHMMRTVBFYOTYEN-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
ethyl 3-carbamoyloxypropanoate
CID 175485814
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
3-oxopentyl 2-methylpropanoate
CID 58600127
[3-(dimethylamino)-3-oxopropyl] 2-methylpropanoate
CID 134364570
ethyl 3-[(2R)-2-amino-3-methylbutoxy]propanoate
CID 87354947
5-(3-ethoxy-3-oxopropoxy)-5-oxopentanoic acid
CID 150155538
ethyl 4-propan-2-yloxybutanoate
CID 59323565
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
diethyl hexanedioate
CID 160747628
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl) 2-methylpropanoate?
The IUPAC name of (3-ethoxy-3-oxopropyl) 2-methylpropanoate (CID 59093040) is (3-ethoxy-3-oxopropyl) 2-methylpropanoate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl) 2-methylpropanoate?
The canonical SMILES for (3-ethoxy-3-oxopropyl) 2-methylpropanoate is CCOC(=O)CCOC(=O)C(C)C.
What is the InChIKey of (3-ethoxy-3-oxopropyl) 2-methylpropanoate?
The InChIKey is HMMRTVBFYOTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-12-8(10)5-6-13-9(11)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of (3-ethoxy-3-oxopropyl) 2-methylpropanoate?
(3-ethoxy-3-oxopropyl) 2-methylpropanoate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl) 2-methylpropanoate is sourced from PubChem (CID 59093040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).