dimethyl 4-acetyl-4-propanoylheptanedioate

C14H22O6 — CID 20820343

IUPACdimethyl 4-acetyl-4-propanoylheptanedioate
SMILESCCC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C14H22O6/c1-5-11(16)14(10(2)15,8-6-12(17)19-3)9-7-13(18)20-4/h5-9H2,1-4H3
InChIKeyAUCDIYULDDDNRQ-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.45
Rot. Bonds9

About dimethyl 4-acetyl-4-propanoylheptanedioate

dimethyl 4-acetyl-4-propanoylheptanedioate (PubChem CID 20820343) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 4-acetyl-4-propanoylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-acetyl-4-propanoylheptanedioate
PubChem CID20820343
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 4-acetyl-4-propanoylheptanedioate
SMILESCCC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C14H22O6/c1-5-11(16)14(10(2)15,8-6-12(17)19-3)9-7-13(18)20-4/h5-9H2,1-4H3
InChIKeyAUCDIYULDDDNRQ-UHFFFAOYSA-N
XLogP1.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
CID 88961054
3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 21079449
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 4-acetamido-4-acetyl-5-oxohexanoate
CID 121224147
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
methyl 6-methylhept-6-enoate
CID 12590016
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate
CID 144607951

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetyl-4-propanoylheptanedioate?
The IUPAC name of dimethyl 4-acetyl-4-propanoylheptanedioate (CID 20820343) is dimethyl 4-acetyl-4-propanoylheptanedioate.
What is the SMILES notation for dimethyl 4-acetyl-4-propanoylheptanedioate?
The canonical SMILES for dimethyl 4-acetyl-4-propanoylheptanedioate is CCC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O.
What is the InChIKey of dimethyl 4-acetyl-4-propanoylheptanedioate?
The InChIKey is AUCDIYULDDDNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-11(16)14(10(2)15,8-6-12(17)19-3)9-7-13(18)20-4/h5-9H2,1-4H3.
What are the key properties of dimethyl 4-acetyl-4-propanoylheptanedioate?
dimethyl 4-acetyl-4-propanoylheptanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyl-4-propanoylheptanedioate is sourced from PubChem (CID 20820343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).