bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate

C24H40O5 — CID 175019198

IUPACbis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
SMILESCC(C)CCCCCOC(=O)C12C=CCCC1(C(=O)OCCCCCC(C)C)O2
InChIInChI=1S/C24H40O5/c1-19(2)13-7-5-11-17-27-21(25)23-15-9-10-16-24(23,29-23)22(26)28-18-12-6-8-14-20(3)4/h9,15,19-20H,5-8,10-14,16-18H2,1-4H3
InChIKeyXOIAWDIHNGVBIU-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.36
Rot. Bonds14

About bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate

bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate (PubChem CID 175019198) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
PubChem CID175019198
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namebis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
SMILESCC(C)CCCCCOC(=O)C12C=CCCC1(C(=O)OCCCCCC(C)C)O2
InChIInChI=1S/C24H40O5/c1-19(2)13-7-5-11-17-27-21(25)23-15-9-10-16-24(23,29-23)22(26)28-18-12-6-8-14-20(3)4/h9,15,19-20H,5-8,10-14,16-18H2,1-4H3
InChIKeyXOIAWDIHNGVBIU-UHFFFAOYSA-N
XLogP5.36
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The IUPAC name of bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate (CID 175019198) is bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate.
What is the SMILES notation for bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The canonical SMILES for bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate is CC(C)CCCCCOC(=O)C12C=CCCC1(C(=O)OCCCCCC(C)C)O2.
What is the InChIKey of bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The InChIKey is XOIAWDIHNGVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-19(2)13-7-5-11-17-27-21(25)23-15-9-10-16-24(23,29-23)22(26)28-18-12-6-8-14-20(3)4/h9,15,19-20H,5-8,10-14,16-18H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate has a molecular weight of 408.58 g/mol, XLogP of 5.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate is sourced from PubChem (CID 175019198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).