ethyl 5-(diethoxymethyl)-4-oxoheptanoate

C14H26O5 — CID 134938029

IUPACethyl 5-(diethoxymethyl)-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)C(OCC)OCC
InChIInChI=1S/C14H26O5/c1-5-11(14(18-7-3)19-8-4)12(15)9-10-13(16)17-6-2/h11,14H,5-10H2,1-4H3
InChIKeyLYINULJDXKGDKX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.32
Rot. Bonds11

About ethyl 5-(diethoxymethyl)-4-oxoheptanoate

ethyl 5-(diethoxymethyl)-4-oxoheptanoate (PubChem CID 134938029) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 5-(diethoxymethyl)-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-(diethoxymethyl)-4-oxoheptanoate
PubChem CID134938029
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethyl 5-(diethoxymethyl)-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)C(OCC)OCC
InChIInChI=1S/C14H26O5/c1-5-11(14(18-7-3)19-8-4)12(15)9-10-13(16)17-6-2/h11,14H,5-10H2,1-4H3
InChIKeyLYINULJDXKGDKX-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
2-(Diethoxymethyl)cyclohexan-1-one
CID 10943510
3-Furanbutanoic acid, tetrahydro-gamma,5-dioxo-, ethyl ester
CID 21156069
Diethyl 2-(3-methylbutanoyl)butanedioate
CID 13297092
Ethyl 3-(diethoxymethyl)heptanoate
CID 12859643
ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate
CID 3085770
Triethyl 3-oxopentane-1,2,5-tricarboxylate
CID 458136
2-Acetyl-3-oxohexanedioic acid, 1-ethyl ester 6-methyl ester
CID 538321
3-Acetyl-4-oxoheptanedioic acid, diethyl ester
CID 568080
Ethyl 2-acetyl-10-(methoxymethoxy)decanoate
CID 11033999
Diethyl 2-acetyl-3-oxohexanedioate
CID 121010870
Hexanedioic acid, 2-acetyl-, diethyl ester
CID 11021125

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethoxymethyl)-4-oxoheptanoate?
The IUPAC name of ethyl 5-(diethoxymethyl)-4-oxoheptanoate (CID 134938029) is ethyl 5-(diethoxymethyl)-4-oxoheptanoate.
What is the SMILES notation for ethyl 5-(diethoxymethyl)-4-oxoheptanoate?
The canonical SMILES for ethyl 5-(diethoxymethyl)-4-oxoheptanoate is CCOC(=O)CCC(=O)C(CC)C(OCC)OCC.
What is the InChIKey of ethyl 5-(diethoxymethyl)-4-oxoheptanoate?
The InChIKey is LYINULJDXKGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-11(14(18-7-3)19-8-4)12(15)9-10-13(16)17-6-2/h11,14H,5-10H2,1-4H3.
What are the key properties of ethyl 5-(diethoxymethyl)-4-oxoheptanoate?
ethyl 5-(diethoxymethyl)-4-oxoheptanoate has a molecular weight of 274.36 g/mol, XLogP of 2.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethoxymethyl)-4-oxoheptanoate is sourced from PubChem (CID 134938029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).