2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione

C36H56O2 — CID 123885939

IUPAC2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione
SMILESCC(C)(C)C1C2CC3C(=O)C4CCCCC4C3CC2C(C(C)(C)C)C2CC3C(=O)C4CCCCC4C3CC21
InChIInChI=1S/C36H56O2/c1-35(2,3)31-25-15-23-19-11-7-9-13-21(19)34(38)30(23)18-28(25)32(36(4,5)6)26-16-24-20-12-8-10-14-22(20)33(37)29(24)17-27(26)31/h19-32H,7-18H2,1-6H3
InChIKeyUSRHPXUNDJUZIT-UHFFFAOYSA-N
MW520.84 g/mol
LogP8.62
Rot. Bonds

About 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione

2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione (PubChem CID 123885939) has the molecular formula C36H56O2 and a molecular weight of 520.84 g/mol. Its IUPAC name is 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione.

Molecular Properties

Compound Name2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione
PubChem CID123885939
Molecular FormulaC36H56O2
Molecular Weight520.84 g/mol
Exact Mass520.43
IUPAC Name2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione
SMILESCC(C)(C)C1C2CC3C(=O)C4CCCCC4C3CC2C(C(C)(C)C)C2CC3C(=O)C4CCCCC4C3CC21
InChIInChI=1S/C36H56O2/c1-35(2,3)31-25-15-23-19-11-7-9-13-21(19)34(38)30(23)18-28(25)32(36(4,5)6)26-16-24-20-12-8-10-14-22(20)33(37)29(24)17-27(26)31/h19-32H,7-18H2,1-6H3
InChIKeyUSRHPXUNDJUZIT-UHFFFAOYSA-N
XLogP8.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione?
The IUPAC name of 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione (CID 123885939) is 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione.
What is the SMILES notation for 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione?
The canonical SMILES for 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione is CC(C)(C)C1C2CC3C(=O)C4CCCCC4C3CC2C(C(C)(C)C)C2CC3C(=O)C4CCCCC4C3CC21.
What is the InChIKey of 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione?
The InChIKey is USRHPXUNDJUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O2/c1-35(2,3)31-25-15-23-19-11-7-9-13-21(19)34(38)30(23)18-28(25)32(36(4,5)6)26-16-24-20-12-8-10-14-22(20)33(37)29(24)17-27(26)31/h19-32H,7-18H2,1-6H3.
What are the key properties of 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione?
2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione has a molecular weight of 520.84 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione is sourced from PubChem (CID 123885939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).