diethyl 2-methyl-3-oxoheptanedioate

C12H20O5 — CID 121013534

IUPACdiethyl 2-methyl-3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(13)9(3)12(15)17-5-2/h9H,4-8H2,1-3H3
InChIKeyNJVLGJBUIDDOKT-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds8

About diethyl 2-methyl-3-oxoheptanedioate

diethyl 2-methyl-3-oxoheptanedioate (PubChem CID 121013534) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-methyl-3-oxoheptanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-3-oxoheptanedioate
PubChem CID121013534
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-methyl-3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(13)9(3)12(15)17-5-2/h9H,4-8H2,1-3H3
InChIKeyNJVLGJBUIDDOKT-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
diethyl hexanedioate
CID 160747628
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
diethyl 2-methylhexanedioate
CID 568427
diethyl icosanedioate
CID 5058538
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;mercury
CID 174624991
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;gallane
CID 174708288
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-3-oxoheptanedioate?
The IUPAC name of diethyl 2-methyl-3-oxoheptanedioate (CID 121013534) is diethyl 2-methyl-3-oxoheptanedioate.
What is the SMILES notation for diethyl 2-methyl-3-oxoheptanedioate?
The canonical SMILES for diethyl 2-methyl-3-oxoheptanedioate is CCOC(=O)CCCC(=O)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-3-oxoheptanedioate?
The InChIKey is NJVLGJBUIDDOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(13)9(3)12(15)17-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-methyl-3-oxoheptanedioate?
diethyl 2-methyl-3-oxoheptanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-3-oxoheptanedioate is sourced from PubChem (CID 121013534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).