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

C14H26O4 — CID 116774871

IUPACethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(=O)C(CC)(CC)OC)C(C)C
InChIInChI=1S/C14H26O4/c1-7-14(8-2,17-6)12(15)11(10(4)5)13(16)18-9-3/h10-11H,7-9H2,1-6H3
InChIKeyKUUAVYROEWTQST-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds8

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

ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate (PubChem CID 116774871) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
PubChem CID116774871
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(=O)C(CC)(CC)OC)C(C)C
InChIInChI=1S/C14H26O4/c1-7-14(8-2,17-6)12(15)11(10(4)5)13(16)18-9-3/h10-11H,7-9H2,1-6H3
InChIKeyKUUAVYROEWTQST-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.60
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 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774835
ethyl 4-methoxy-3-oxo-2-propan-2-ylpentanoate
CID 79616486
methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
CID 170522188
3-ethoxycarbonyl-3-methoxypentanoic acid
CID 118610918
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
CID 65328489
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 5-ethyl-5-methoxy-4-oxoheptanoate
CID 116774872
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
acetamide;diethyl 2-(2,3-dimethylbutan-2-yl)propanedioate
CID 129050698
N-carbamoyl-2-ethyl-2-methoxybutanamide
CID 23273727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate?
The IUPAC name of ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate (CID 116774871) is ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate.
What is the SMILES notation for ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate?
The canonical SMILES for ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate is CCOC(=O)C(C(=O)C(CC)(CC)OC)C(C)C.
What is the InChIKey of ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate?
The InChIKey is KUUAVYROEWTQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-14(8-2,17-6)12(15)11(10(4)5)13(16)18-9-3/h10-11H,7-9H2,1-6H3.
What are the key properties of ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate?
ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate has a molecular weight of 258.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate is sourced from PubChem (CID 116774871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).