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

C45H64O4 — CID 20663784

IUPACbis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate
SMILESCCC(C)(CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C45H64O4/c1-5-45(4,43(47)49-33-17-25-15-27(33)41-31-19-29(39(25)41)35-21-7-9-23(13-21)37(31)35)11-10-44(2,3)42(46)48-32-16-24-14-26(32)40-30-18-28(38(24)40)34-20-6-8-22(12-20)36(30)34/h20-41H,5-19H2,1-4H3
InChIKeyFPHUIAPPYCKHNR-UHFFFAOYSA-N
MW669.00 g/mol
LogP9.20
Rot. Bonds8

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

bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate (PubChem CID 20663784) has the molecular formula C45H64O4 and a molecular weight of 669.00 g/mol. Its IUPAC name is bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate.

Molecular Properties

Compound Namebis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate
PubChem CID20663784
Molecular FormulaC45H64O4
Molecular Weight669.00 g/mol
Exact Mass668.48
IUPAC Namebis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate
SMILESCCC(C)(CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C45H64O4/c1-5-45(4,43(47)49-33-17-25-15-27(33)41-31-19-29(39(25)41)35-21-7-9-23(13-21)37(31)35)11-10-44(2,3)42(46)48-32-16-24-14-26(32)40-30-18-28(38(24)40)34-20-6-8-22(12-20)36(30)34/h20-41H,5-19H2,1-4H3
InChIKeyFPHUIAPPYCKHNR-UHFFFAOYSA-N
XLogP9.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 59.20
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-2,5,5-trimethylhexanedioate?
The IUPAC name of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate (CID 20663784) is bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate.
What is the SMILES notation for bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate?
The canonical SMILES for bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate is CCC(C)(CCC(C)(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-2,5,5-trimethylhexanedioate?
The InChIKey is FPHUIAPPYCKHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O4/c1-5-45(4,43(47)49-33-17-25-15-27(33)41-31-19-29(39(25)41)35-21-7-9-23(13-21)37(31)35)11-10-44(2,3)42(46)48-32-16-24-14-26(32)40-30-18-28(38(24)40)34-20-6-8-22(12-20)36(30)34/h20-41H,5-19H2,1-4H3.
What are the key properties of bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate?
bis(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-ethyl-2,5,5-trimethylhexanedioate has a molecular weight of 669.00 g/mol, XLogP of 9.20, 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-2,5,5-trimethylhexanedioate is sourced from PubChem (CID 20663784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).