bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate

C28H42O4 — CID 159291837

IUPACbis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C28H42O4/c29-27(31-15-19-11-17-13-25(19)23-7-3-5-21(17)23)9-1-2-10-28(30)32-16-20-12-18-14-26(20)24-8-4-6-22(18)24/h17-26H,1-16H2
InChIKeyLAFMCYQWFGCWJH-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.78
Rot. Bonds9

About bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate

bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate (PubChem CID 159291837) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate.

Molecular Properties

Compound Namebis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate
PubChem CID159291837
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Namebis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C28H42O4/c29-27(31-15-19-11-17-13-25(19)23-7-3-5-21(17)23)9-1-2-10-28(30)32-16-20-12-18-14-26(20)24-8-4-6-22(18)24/h17-26H,1-16H2
InChIKeyLAFMCYQWFGCWJH-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate?
The IUPAC name of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate (CID 159291837) is bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate.
What is the SMILES notation for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate?
The canonical SMILES for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate is O=C(CCCCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21.
What is the InChIKey of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate?
The InChIKey is LAFMCYQWFGCWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c29-27(31-15-19-11-17-13-25(19)23-7-3-5-21(17)23)9-1-2-10-28(30)32-16-20-12-18-14-26(20)24-8-4-6-22(18)24/h17-26H,1-16H2.
What are the key properties of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate?
bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate has a molecular weight of 442.64 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) hexanedioate is sourced from PubChem (CID 159291837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).