6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate

C38H62Cl8O4 — CID 160977924

IUPAC6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate
SMILESO=C(CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl)OOC(=O)CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C38H62Cl8O4/c39-35(40)29-21-11-7-3-1-5-9-15-23-31(37(35,43)44)25-17-13-19-27-33(47)49-50-34(48)28-20-14-18-26-32-24-16-10-6-2-4-8-12-22-30-36(41,42)38(32,45)46/h31-32H,1-30H2
InChIKeySZCUKGJCHIRNHQ-UHFFFAOYSA-N
MW866.53 g/mol
LogP15.65
Rot. Bonds12

About 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate

6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate (PubChem CID 160977924) has the molecular formula C38H62Cl8O4 and a molecular weight of 866.53 g/mol. Its IUPAC name is 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate.

Molecular Properties

Compound Name6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate
PubChem CID160977924
Molecular FormulaC38H62Cl8O4
Molecular Weight866.53 g/mol
Exact Mass862.22
IUPAC Name6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate
SMILESO=C(CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl)OOC(=O)CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C38H62Cl8O4/c39-35(40)29-21-11-7-3-1-5-9-15-23-31(37(35,43)44)25-17-13-19-27-33(47)49-50-34(48)28-20-14-18-26-32-24-16-10-6-2-4-8-12-22-30-36(41,42)38(32,45)46/h31-32H,1-30H2
InChIKeySZCUKGJCHIRNHQ-UHFFFAOYSA-N
XLogP15.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.53
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate?
The IUPAC name of 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate (CID 160977924) is 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate.
What is the SMILES notation for 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate?
The canonical SMILES for 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate is O=C(CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl)OOC(=O)CCCCCC1CCCCCCCCCCC(Cl)(Cl)C1(Cl)Cl.
What is the InChIKey of 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate?
The InChIKey is SZCUKGJCHIRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62Cl8O4/c39-35(40)29-21-11-7-3-1-5-9-15-23-31(37(35,43)44)25-17-13-19-27-33(47)49-50-34(48)28-20-14-18-26-32-24-16-10-6-2-4-8-12-22-30-36(41,42)38(32,45)46/h31-32H,1-30H2.
What are the key properties of 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate?
6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate has a molecular weight of 866.53 g/mol, XLogP of 15.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3-tetrachlorocyclotridecyl)hexanoyl 6-(2,2,3,3-tetrachlorocyclotridecyl)hexaneperoxoate is sourced from PubChem (CID 160977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).