ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate

C13H24O4 — CID 116774835

IUPACethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(=O)C(C)(CC)OC)C(C)C
InChIInChI=1S/C13H24O4/c1-7-13(5,16-6)11(14)10(9(3)4)12(15)17-8-2/h9-10H,7-8H2,1-6H3
InChIKeyUNJWKPSJUNZLFK-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.21
Rot. Bonds7

About ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate

ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate (PubChem CID 116774835) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
PubChem CID116774835
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(=O)C(C)(CC)OC)C(C)C
InChIInChI=1S/C13H24O4/c1-7-13(5,16-6)11(14)10(9(3)4)12(15)17-8-2/h9-10H,7-8H2,1-6H3
InChIKeyUNJWKPSJUNZLFK-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.21
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

methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
CID 116774871
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
ethyl 4-methoxy-3-oxo-2-propan-2-ylpentanoate
CID 79616486
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
CID 170522188
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
diethyl 2-(2-methoxypropan-2-yloxy)-3-methylbutanedioate
CID 559227
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848
ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate
CID 134441087
ethyl 2-[(2-amino-2-methylbutanoyl)amino]propanoate
CID 79805903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The IUPAC name of ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate (CID 116774835) is ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate.
What is the SMILES notation for ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The canonical SMILES for ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate is CCOC(=O)C(C(=O)C(C)(CC)OC)C(C)C.
What is the InChIKey of ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The InChIKey is UNJWKPSJUNZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-13(5,16-6)11(14)10(9(3)4)12(15)17-8-2/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate is sourced from PubChem (CID 116774835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).