2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate

C23H36O6 — CID 21251774

IUPAC2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate
SMILESCC(COC(=O)C1CC=CCC1)OCC(C)OCC(C)OC(=O)C1CC=CCC1
InChIInChI=1S/C23H36O6/c1-17(27-16-19(3)29-23(25)21-12-8-5-9-13-21)14-26-18(2)15-28-22(24)20-10-6-4-7-11-20/h4-6,8,17-21H,7,9-16H2,1-3H3
InChIKeyFQCGHTMAYRWZFP-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.98
Rot. Bonds11

About 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate

2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate (PubChem CID 21251774) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate
PubChem CID21251774
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate
SMILESCC(COC(=O)C1CC=CCC1)OCC(C)OCC(C)OC(=O)C1CC=CCC1
InChIInChI=1S/C23H36O6/c1-17(27-16-19(3)29-23(25)21-12-8-5-9-13-21)14-26-18(2)15-28-22(24)20-10-6-4-7-11-20/h4-6,8,17-21H,7,9-16H2,1-3H3
InChIKeyFQCGHTMAYRWZFP-UHFFFAOYSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate (CID 21251774) is 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate is CC(COC(=O)C1CC=CCC1)OCC(C)OCC(C)OC(=O)C1CC=CCC1.
What is the InChIKey of 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate?
The InChIKey is FQCGHTMAYRWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-17(27-16-19(3)29-23(25)21-12-8-5-9-13-21)14-26-18(2)15-28-22(24)20-10-6-4-7-11-20/h4-6,8,17-21H,7,9-16H2,1-3H3.
What are the key properties of 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate?
2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21251774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).