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

C20H32 — CID 101382707

IUPAC(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene
SMILESCC1=CC[C@H]2C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)10-14-19-17(3)11-13-18(12-9-15)20(19,4)5/h8-9,11,18-19H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+/t18-,19-/m1/s1
InChIKeyQNMSLJUGAUPVTC-TXLKRMSRSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds

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

(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene (PubChem CID 101382707) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene.

Molecular Properties

Compound Name(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene
PubChem CID101382707
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene
SMILESCC1=CC[C@H]2C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)10-14-19-17(3)11-13-18(12-9-15)20(19,4)5/h8-9,11,18-19H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+/t18-,19-/m1/s1
InChIKeyQNMSLJUGAUPVTC-TXLKRMSRSA-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 (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene?
The IUPAC name of (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene (CID 101382707) is (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene.
What is the SMILES notation for (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene?
The canonical SMILES for (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene is CC1=CC[C@H]2C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene?
The InChIKey is QNMSLJUGAUPVTC-TXLKRMSRSA-N. The full InChI is InChI=1S/C20H32/c1-15-7-6-8-16(2)10-14-19-17(3)11-13-18(12-9-15)20(19,4)5/h8-9,11,18-19H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+/t18-,19-/m1/s1.
What are the key properties of (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene?
(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-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 (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene is sourced from PubChem (CID 101382707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).