(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene

C20H32 — CID 135082972

IUPAC(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene
SMILESCC1=C2CC/C(C)=C/CC/C(C)=C/C[C@H](CC1)C2(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/h8-9,18H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t18-/m1/s1
InChIKeyPPHTWNLAMYYUHE-DEMSDSCJSA-N
MW272.48 g/mol
LogP6.60
Rot. Bonds

About (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene

(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene (PubChem CID 135082972) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene.

Molecular Properties

Compound Name(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene
PubChem CID135082972
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene
SMILESCC1=C2CC/C(C)=C/CC/C(C)=C/C[C@H](CC1)C2(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/h8-9,18H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t18-/m1/s1
InChIKeyPPHTWNLAMYYUHE-DEMSDSCJSA-N
XLogP6.60
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 ≤ 56.60
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 (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene?
The IUPAC name of (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene (CID 135082972) is (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene.
What is the SMILES notation for (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene?
The canonical SMILES for (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene is CC1=C2CC/C(C)=C/CC/C(C)=C/C[C@H](CC1)C2(C)C.
What is the InChIKey of (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene?
The InChIKey is PPHTWNLAMYYUHE-DEMSDSCJSA-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/h8-9,18H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t18-/m1/s1.
What are the key properties of (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene?
(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene has a molecular weight of 272.48 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene is sourced from PubChem (CID 135082972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).