[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate

C15H24O9 — CID 23066426

IUPAC[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
SMILESCCOC(=O)OC1CCC(OC(=O)OCC)C(OC(=O)OCC)C1
InChIInChI=1S/C15H24O9/c1-4-19-13(16)22-10-7-8-11(23-14(17)20-5-2)12(9-10)24-15(18)21-6-3/h10-12H,4-9H2,1-3H3
InChIKeyOBTCAWGLMAREKR-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.80
Rot. Bonds6

About [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate

[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate (PubChem CID 23066426) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate.

Molecular Properties

Compound Name[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
PubChem CID23066426
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
SMILESCCOC(=O)OC1CCC(OC(=O)OCC)C(OC(=O)OCC)C1
InChIInChI=1S/C15H24O9/c1-4-19-13(16)22-10-7-8-11(23-14(17)20-5-2)12(9-10)24-15(18)21-6-3/h10-12H,4-9H2,1-3H3
InChIKeyOBTCAWGLMAREKR-UHFFFAOYSA-N
XLogP2.80
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate?
The IUPAC name of [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate (CID 23066426) is [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate.
What is the SMILES notation for [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate?
The canonical SMILES for [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate is CCOC(=O)OC1CCC(OC(=O)OCC)C(OC(=O)OCC)C1.
What is the InChIKey of [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate?
The InChIKey is OBTCAWGLMAREKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9/c1-4-19-13(16)22-10-7-8-11(23-14(17)20-5-2)12(9-10)24-15(18)21-6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate?
[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate has a molecular weight of 348.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate is sourced from PubChem (CID 23066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).