ethyl 5-methoxy-3-oxohexanoate

C9H16O4 — CID 58193892

IUPACethyl 5-methoxy-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-8(10)5-7(2)12-3/h7H,4-6H2,1-3H3
InChIKeyBJXIDVQAZKXRNQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds6

About ethyl 5-methoxy-3-oxohexanoate

ethyl 5-methoxy-3-oxohexanoate (PubChem CID 58193892) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 5-methoxy-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-oxohexanoate
PubChem CID58193892
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 5-methoxy-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-8(10)5-7(2)12-3/h7H,4-6H2,1-3H3
InChIKeyBJXIDVQAZKXRNQ-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
CID 157281866
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl 4-(2-methoxypropylamino)-4-oxobutanoate
CID 102694605
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
1,2-dimethoxypropane;ethyl propanoate
CID 160979574
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
ethyl 5-(oxan-2-yloxy)-3-oxohexanoate
CID 14279639
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane
CID 21193727
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-oxohexanoate?
The IUPAC name of ethyl 5-methoxy-3-oxohexanoate (CID 58193892) is ethyl 5-methoxy-3-oxohexanoate.
What is the SMILES notation for ethyl 5-methoxy-3-oxohexanoate?
The canonical SMILES for ethyl 5-methoxy-3-oxohexanoate is CCOC(=O)CC(=O)CC(C)OC.
What is the InChIKey of ethyl 5-methoxy-3-oxohexanoate?
The InChIKey is BJXIDVQAZKXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-9(11)6-8(10)5-7(2)12-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-methoxy-3-oxohexanoate?
ethyl 5-methoxy-3-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-oxohexanoate is sourced from PubChem (CID 58193892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).