bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate

C28H44O5 — CID 174368039

IUPACbis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCC(C)C)O2
InChIInChI=1S/C28H44O5/c1-21(2)15-11-7-5-9-13-17-31-27(29)23-19-25-26(33-25)20-24(23)28(30)32-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3
InChIKeyGEVAHAXRMQRUHH-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.10
Rot. Bonds18

About bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate

bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate (PubChem CID 174368039) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
PubChem CID174368039
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namebis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCC(C)C)O2
InChIInChI=1S/C28H44O5/c1-21(2)15-11-7-5-9-13-17-31-27(29)23-19-25-26(33-25)20-24(23)28(30)32-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3
InChIKeyGEVAHAXRMQRUHH-UHFFFAOYSA-N
XLogP8.10
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502222
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate?
The IUPAC name of bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate (CID 174368039) is bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate.
What is the SMILES notation for bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate?
The canonical SMILES for bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate is CC(C)CCCCCCCOC(=O)c1cc2c(cc1C(=O)OCCCCCCCC(C)C)O2.
What is the InChIKey of bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate?
The InChIKey is GEVAHAXRMQRUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5/c1-21(2)15-11-7-5-9-13-17-31-27(29)23-19-25-26(33-25)20-24(23)28(30)32-18-14-10-6-8-12-16-22(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate?
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate has a molecular weight of 460.66 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate is sourced from PubChem (CID 174368039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).