3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane

C28H48 — CID 543650

IUPAC3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
SMILESCCC1(CC)C2C1C1C(C3C(C4C2C4(CC)CC)C3(CC)CC)C1(CC)CC
InChIInChI=1S/C28H48/c1-9-25(10-2)17-18(25)20-22(27(20,13-5)14-6)24-23(28(24,15-7)16-8)21-19(17)26(21,11-3)12-4/h17-24H,9-16H2,1-8H3
InChIKeyHXJHHWGVKKGYMW-UHFFFAOYSA-N
MW384.69 g/mol
LogP8.21
Rot. Bonds8

About 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane

3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane (PubChem CID 543650) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane.

Molecular Properties

Compound Name3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
PubChem CID543650
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
SMILESCCC1(CC)C2C1C1C(C3C(C4C2C4(CC)CC)C3(CC)CC)C1(CC)CC
InChIInChI=1S/C28H48/c1-9-25(10-2)17-18(25)20-22(27(20,13-5)14-6)24-23(28(24,15-7)16-8)21-19(17)26(21,11-3)12-4/h17-24H,9-16H2,1-8H3
InChIKeyHXJHHWGVKKGYMW-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The IUPAC name of 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane (CID 543650) is 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane.
What is the SMILES notation for 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The canonical SMILES for 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane is CCC1(CC)C2C1C1C(C3C(C4C2C4(CC)CC)C3(CC)CC)C1(CC)CC.
What is the InChIKey of 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The InChIKey is HXJHHWGVKKGYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-9-25(10-2)17-18(25)20-22(27(20,13-5)14-6)24-23(28(24,15-7)16-8)21-19(17)26(21,11-3)12-4/h17-24H,9-16H2,1-8H3.
What are the key properties of 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane has a molecular weight of 384.69 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane is sourced from PubChem (CID 543650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).