dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate

C14H20O6 — CID 71078652

IUPACdimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C(C)=O)(C(C)=O)CC1
InChIInChI=1S/C14H20O6/c1-9(15)13(10(2)16)5-7-14(8-6-13,11(17)19-3)12(18)20-4/h5-8H2,1-4H3
InChIKeyHSJOBSMMSIXOKS-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.06
Rot. Bonds4

About dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate

dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate (PubChem CID 71078652) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
PubChem CID71078652
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namedimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C(C)=O)(C(C)=O)CC1
InChIInChI=1S/C14H20O6/c1-9(15)13(10(2)16)5-7-14(8-6-13,11(17)19-3)12(18)20-4/h5-8H2,1-4H3
InChIKeyHSJOBSMMSIXOKS-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate (CID 71078652) is dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(C(C)=O)(C(C)=O)CC1.
What is the InChIKey of dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate?
The InChIKey is HSJOBSMMSIXOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(15)13(10(2)16)5-7-14(8-6-13,11(17)19-3)12(18)20-4/h5-8H2,1-4H3.
What are the key properties of dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate?
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 71078652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).