4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane

C21H32 — CID 23600006

IUPAC4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
SMILESCC1C(C)C2CC1C1C3CC(C21)C1C2CC(C(C)C2C)C31
InChIInChI=1S/C21H32/c1-8-9(2)13-5-12(8)18-16-7-17(19(13)18)21-15-6-14(20(16)21)10(3)11(15)4/h8-21H,5-7H2,1-4H3
InChIKeyCEMNYAXAGGQBKN-UHFFFAOYSA-N
MW284.49 g/mol
LogP4.94
Rot. Bonds

About 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane

4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane (PubChem CID 23600006) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane.

Molecular Properties

Compound Name4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
PubChem CID23600006
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
SMILESCC1C(C)C2CC1C1C3CC(C21)C1C2CC(C(C)C2C)C31
InChIInChI=1S/C21H32/c1-8-9(2)13-5-12(8)18-16-7-17(19(13)18)21-15-6-14(20(16)21)10(3)11(15)4/h8-21H,5-7H2,1-4H3
InChIKeyCEMNYAXAGGQBKN-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 54.94
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 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The IUPAC name of 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane (CID 23600006) is 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane.
What is the SMILES notation for 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The canonical SMILES for 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane is CC1C(C)C2CC1C1C3CC(C21)C1C2CC(C(C)C2C)C31.
What is the InChIKey of 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The InChIKey is CEMNYAXAGGQBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-8-9(2)13-5-12(8)18-16-7-17(19(13)18)21-15-6-14(20(16)21)10(3)11(15)4/h8-21H,5-7H2,1-4H3.
What are the key properties of 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane has a molecular weight of 284.49 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane is sourced from PubChem (CID 23600006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).