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

C20H32 — CID 534943

IUPAC3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
SMILESCC1(C)C2C1C1C(C3C(C4C2C4(C)C)C3(C)C)C1(C)C
InChIInChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3
InChIKeyHXRPCADGDWCZRX-UHFFFAOYSA-N
MW272.48 g/mol
LogP5.09
Rot. Bonds

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

3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane (PubChem CID 534943) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane.

Molecular Properties

Compound Name3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
PubChem CID534943
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
SMILESCC1(C)C2C1C1C(C3C(C4C2C4(C)C)C3(C)C)C1(C)C
InChIInChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3
InChIKeyHXRPCADGDWCZRX-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.09
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-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The IUPAC name of 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane (CID 534943) is 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane.
What is the SMILES notation for 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The canonical SMILES for 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane is CC1(C)C2C1C1C(C3C(C4C2C4(C)C)C3(C)C)C1(C)C.
What is the InChIKey of 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
The InChIKey is HXRPCADGDWCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3.
What are the key properties of 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane?
3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane has a molecular weight of 272.48 g/mol, XLogP of 5.09, 0 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-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane is sourced from PubChem (CID 534943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).