3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane

C20H30 — CID 162525772

IUPAC3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)C
InChIInChI=1S/C20H30/c1-15-11-20(16-9-7-6-8-10-16)13-17(19(15,4)5)12-18(2,3)14-20/h6-10,15,17H,11-14H2,1-5H3
InChIKeyFQVCSPFVVBBBDL-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.82
Rot. Bonds1

About 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane

3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane (PubChem CID 162525772) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
PubChem CID162525772
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)C
InChIInChI=1S/C20H30/c1-15-11-20(16-9-7-6-8-10-16)13-17(19(15,4)5)12-18(2,3)14-20/h6-10,15,17H,11-14H2,1-5H3
InChIKeyFQVCSPFVVBBBDL-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane?
The IUPAC name of 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane (CID 162525772) is 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane.
What is the SMILES notation for 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane?
The canonical SMILES for 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)C.
What is the InChIKey of 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane?
The InChIKey is FQVCSPFVVBBBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30/c1-15-11-20(16-9-7-6-8-10-16)13-17(19(15,4)5)12-18(2,3)14-20/h6-10,15,17H,11-14H2,1-5H3.
What are the key properties of 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane?
3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane has a molecular weight of 270.46 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane is sourced from PubChem (CID 162525772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).