bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate

C26H42O4 — CID 18003095

IUPACbis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(=O)OC1CC3CCC1(C)C3(C)C)C2
InChIInChI=1S/C26H42O4/c1-23(2)17-11-13-25(23,5)19(15-17)29-21(27)9-7-8-10-22(28)30-20-16-18-12-14-26(20,6)24(18,3)4/h17-20H,7-16H2,1-6H3
InChIKeyDUAITBVISALTGV-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.06
Rot. Bonds7

About bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate (PubChem CID 18003095) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate.

Molecular Properties

Compound Namebis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
PubChem CID18003095
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(=O)OC1CC3CCC1(C)C3(C)C)C2
InChIInChI=1S/C26H42O4/c1-23(2)17-11-13-25(23,5)19(15-17)29-21(27)9-7-8-10-22(28)30-20-16-18-12-14-26(20,6)24(18,3)4/h17-20H,7-16H2,1-6H3
InChIKeyDUAITBVISALTGV-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.06
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(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate?
The IUPAC name of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate (CID 18003095) is bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate.
What is the SMILES notation for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate?
The canonical SMILES for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate is CC1(C)C2CCC1(C)C(OC(=O)CCCCC(=O)OC1CC3CCC1(C)C3(C)C)C2.
What is the InChIKey of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate?
The InChIKey is DUAITBVISALTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-23(2)17-11-13-25(23,5)19(15-17)29-21(27)9-7-8-10-22(28)30-20-16-18-12-14-26(20,6)24(18,3)4/h17-20H,7-16H2,1-6H3.
What are the key properties of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate?
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate is sourced from PubChem (CID 18003095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).