bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

C18H28O6 — CID 58612913

IUPACbis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCC1CCCO1)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H28O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h13-16H,1-12H2
InChIKeyYKLOZNRRBGPWAL-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.24
Rot. Bonds6

About bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 58612913) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
PubChem CID58612913
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namebis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCC1CCCO1)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H28O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h13-16H,1-12H2
InChIKeyYKLOZNRRBGPWAL-UHFFFAOYSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (CID 58612913) is bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is O=C(OCC1CCCO1)C1CCCCC1C(=O)OCC1CCCO1.
What is the InChIKey of bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YKLOZNRRBGPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h13-16H,1-12H2.
What are the key properties of bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 58612913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).