bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate

C20H30O6 — CID 18410

IUPACbis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2
InChIKeyDJUWPHRCMMMSCV-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds9

About bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate

bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate (PubChem CID 18410) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate.

Molecular Properties

Compound Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
PubChem CID18410
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2
InChIKeyDJUWPHRCMMMSCV-UHFFFAOYSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate (CID 18410) is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate.
What is the SMILES notation for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The canonical SMILES for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate is O=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The InChIKey is DJUWPHRCMMMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2.
What are the key properties of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate has a molecular weight of 366.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate is sourced from PubChem (CID 18410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).