4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene

C20H32 — CID 73097387

IUPAC4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
SMILESCC1=CCC2=CCC(C)C(C)(CCC(C)=CCC1)C2C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3
InChIKeyBDKFAJAKPXTVOO-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds

About 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene

4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene (PubChem CID 73097387) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene.

Molecular Properties

Compound Name4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
PubChem CID73097387
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
SMILESCC1=CCC2=CCC(C)C(C)(CCC(C)=CCC1)C2C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3
InChIKeyBDKFAJAKPXTVOO-UHFFFAOYSA-N
XLogP6.45
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 ≤ 56.45
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 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The IUPAC name of 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene (CID 73097387) is 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene.
What is the SMILES notation for 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The canonical SMILES for 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene is CC1=CCC2=CCC(C)C(C)(CCC(C)=CCC1)C2C.
What is the InChIKey of 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The InChIKey is BDKFAJAKPXTVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene is sourced from PubChem (CID 73097387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).