dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate

C10H16O5 — CID 586627

IUPACdimethyl 4-hydroxycyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(O)CC1
InChIInChI=1S/C10H16O5/c1-14-8(12)10(9(13)15-2)5-3-7(11)4-6-10/h7,11H,3-6H2,1-2H3
InChIKeyDAJNIYSGUCYWHH-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.25
Rot. Bonds2

About dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate

dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate (PubChem CID 586627) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxycyclohexane-1,1-dicarboxylate
PubChem CID586627
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl 4-hydroxycyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(O)CC1
InChIInChI=1S/C10H16O5/c1-14-8(12)10(9(13)15-2)5-3-7(11)4-6-10/h7,11H,3-6H2,1-2H3
InChIKeyDAJNIYSGUCYWHH-UHFFFAOYSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxycyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate (CID 586627) is dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(O)CC1.
What is the InChIKey of dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate?
The InChIKey is DAJNIYSGUCYWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-14-8(12)10(9(13)15-2)5-3-7(11)4-6-10/h7,11H,3-6H2,1-2H3.
What are the key properties of dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate?
dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxycyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 586627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).