bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate

C44H62O4 — CID 20663785

IUPACbis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate
SMILESCCC(C)(CCC(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C44H62O4/c1-4-44(3,43(46)48-33-16-25-14-27(33)41-31-18-29(39(25)41)35-21-6-8-23(12-21)37(31)35)10-9-19(2)42(45)47-32-15-24-13-26(32)40-30-17-28(38(24)40)34-20-5-7-22(11-20)36(30)34/h19-41H,4-18H2,1-3H3
InChIKeyJQYALXIMUVLQDR-UHFFFAOYSA-N
MW654.98 g/mol
LogP8.81
Rot. Bonds8

About bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate

bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate (PubChem CID 20663785) has the molecular formula C44H62O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate.

Molecular Properties

Compound Namebis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate
PubChem CID20663785
Molecular FormulaC44H62O4
Molecular Weight654.98 g/mol
Exact Mass654.46
IUPAC Namebis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate
SMILESCCC(C)(CCC(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C44H62O4/c1-4-44(3,43(46)48-33-16-25-14-27(33)41-31-18-29(39(25)41)35-21-6-8-23(12-21)37(31)35)10-9-19(2)42(45)47-32-15-24-13-26(32)40-30-17-28(38(24)40)34-20-5-7-22(11-20)36(30)34/h19-41H,4-18H2,1-3H3
InChIKeyJQYALXIMUVLQDR-UHFFFAOYSA-N
XLogP8.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate?
The IUPAC name of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate (CID 20663785) is bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate.
What is the SMILES notation for bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate?
The canonical SMILES for bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate is CCC(C)(CCC(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21.
What is the InChIKey of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate?
The InChIKey is JQYALXIMUVLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O4/c1-4-44(3,43(46)48-33-16-25-14-27(33)41-31-18-29(39(25)41)35-21-6-8-23(12-21)37(31)35)10-9-19(2)42(45)47-32-15-24-13-26(32)40-30-17-28(38(24)40)34-20-5-7-22(11-20)36(30)34/h19-41H,4-18H2,1-3H3.
What are the key properties of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate?
bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate has a molecular weight of 654.98 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5-dimethylhexanedioate is sourced from PubChem (CID 20663785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).