diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate

C14H22O5 — CID 24976205

IUPACdiethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
SMILESC=CCC(C)(C(=O)CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-10-14(4,13(17)19-7-3)11(15)8-9-12(16)18-6-2/h5H,1,6-10H2,2-4H3
InChIKeyHENJVNDXMWOQOP-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.04
Rot. Bonds9

About diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate

diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate (PubChem CID 24976205) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
PubChem CID24976205
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namediethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
SMILESC=CCC(C)(C(=O)CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-10-14(4,13(17)19-7-3)11(15)8-9-12(16)18-6-2/h5H,1,6-10H2,2-4H3
InChIKeyHENJVNDXMWOQOP-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
CID 101044650
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 4-oxo-4-prop-2-enylperoxybutanoate
CID 159924805
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
CID 135002371

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate?
The IUPAC name of diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate (CID 24976205) is diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate.
What is the SMILES notation for diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate?
The canonical SMILES for diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate is C=CCC(C)(C(=O)CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate?
The InChIKey is HENJVNDXMWOQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-10-14(4,13(17)19-7-3)11(15)8-9-12(16)18-6-2/h5H,1,6-10H2,2-4H3.
What are the key properties of diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate?
diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate has a molecular weight of 270.32 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate is sourced from PubChem (CID 24976205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).