diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate

C13H20O5 — CID 135068020

IUPACdiethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC(CO)C1
InChIInChI=1S/C13H20O5/c1-3-17-11(15)13(12(16)18-4-2)7-5-6-10(8-13)9-14/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyHJDBWDQDJJYZBL-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.06
Rot. Bonds5

About diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate

diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 135068020) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate
PubChem CID135068020
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC(CO)C1
InChIInChI=1S/C13H20O5/c1-3-17-11(15)13(12(16)18-4-2)7-5-6-10(8-13)9-14/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyHJDBWDQDJJYZBL-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate (CID 135068020) is diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=CC(CO)C1.
What is the InChIKey of diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is HJDBWDQDJJYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-17-11(15)13(12(16)18-4-2)7-5-6-10(8-13)9-14/h5-6,10,14H,3-4,7-9H2,1-2H3.
What are the key properties of diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate?
diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(hydroxymethyl)cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 135068020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).