1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene

C21H36 — CID 59660448

IUPAC1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene
SMILESCC1=C(C)C2(C)C(C)=C(C)C(C)(C)C(C)(C1(C)C)C2(C)C
InChIInChI=1S/C21H36/c1-13-15(3)20(11)16(4)14(2)18(7,8)21(12,17(13,5)6)19(20,9)10/h1-12H3
InChIKeySQPMKFPCYSHETA-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.78
Rot. Bonds

About 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene

1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene (PubChem CID 59660448) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene.

Molecular Properties

Compound Name1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene
PubChem CID59660448
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene
SMILESCC1=C(C)C2(C)C(C)=C(C)C(C)(C)C(C)(C1(C)C)C2(C)C
InChIInChI=1S/C21H36/c1-13-15(3)20(11)16(4)14(2)18(7,8)21(12,17(13,5)6)19(20,9)10/h1-12H3
InChIKeySQPMKFPCYSHETA-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene?
The IUPAC name of 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene (CID 59660448) is 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene.
What is the SMILES notation for 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene?
The canonical SMILES for 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene is CC1=C(C)C2(C)C(C)=C(C)C(C)(C)C(C)(C1(C)C)C2(C)C.
What is the InChIKey of 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene?
The InChIKey is SQPMKFPCYSHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-13-15(3)20(11)16(4)14(2)18(7,8)21(12,17(13,5)6)19(20,9)10/h1-12H3.
What are the key properties of 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene?
1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene has a molecular weight of 288.52 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,6,6,7,8,9,9-dodecamethylbicyclo[3.3.1]nona-2,7-diene is sourced from PubChem (CID 59660448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).