dimethyl (2R,4R)-2,4-diacetylpentanedioate

C11H16O6 — CID 131845070

IUPACdimethyl (2R,4R)-2,4-diacetylpentanedioate
SMILESCOC(=O)[C@H](C[C@H](C(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C11H16O6/c1-6(12)8(10(14)16-3)5-9(7(2)13)11(15)17-4/h8-9H,5H2,1-4H3/t8-,9-/m1/s1
InChIKeyAAMQVMLFDJIQMD-RKDXNWHRSA-N
MW244.24 g/mol
LogP0.13
Rot. Bonds6

About dimethyl (2R,4R)-2,4-diacetylpentanedioate

dimethyl (2R,4R)-2,4-diacetylpentanedioate (PubChem CID 131845070) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl (2R,4R)-2,4-diacetylpentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4R)-2,4-diacetylpentanedioate
PubChem CID131845070
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl (2R,4R)-2,4-diacetylpentanedioate
SMILESCOC(=O)[C@H](C[C@H](C(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C11H16O6/c1-6(12)8(10(14)16-3)5-9(7(2)13)11(15)17-4/h8-9H,5H2,1-4H3/t8-,9-/m1/s1
InChIKeyAAMQVMLFDJIQMD-RKDXNWHRSA-N
XLogP0.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (2R,4R)-2,4-diacetylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetylpent-4-ynoate
CID 10725563
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
methyl 2-acetyloctadecanoate
CID 88766742
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
CID 131862649
methyl 2-acetyl-4-methylideneheptanoate
CID 14194541
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
CID 165483450
methyl 2-benzyl-3-oxobutanoate
CID 10679785
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-2,4-diacetylpentanedioate?
The IUPAC name of dimethyl (2R,4R)-2,4-diacetylpentanedioate (CID 131845070) is dimethyl (2R,4R)-2,4-diacetylpentanedioate.
What is the SMILES notation for dimethyl (2R,4R)-2,4-diacetylpentanedioate?
The canonical SMILES for dimethyl (2R,4R)-2,4-diacetylpentanedioate is COC(=O)[C@H](C[C@H](C(C)=O)C(=O)OC)C(C)=O.
What is the InChIKey of dimethyl (2R,4R)-2,4-diacetylpentanedioate?
The InChIKey is AAMQVMLFDJIQMD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16O6/c1-6(12)8(10(14)16-3)5-9(7(2)13)11(15)17-4/h8-9H,5H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of dimethyl (2R,4R)-2,4-diacetylpentanedioate?
dimethyl (2R,4R)-2,4-diacetylpentanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-2,4-diacetylpentanedioate is sourced from PubChem (CID 131845070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).