4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene

C22H28 — CID 134887871

IUPAC4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene
SMILESCC1=C(C)C23CC45C(C)=C(C)C4(CC12C(C)=C3C)C(C)=C5C
InChIInChI=1S/C22H28/c1-11-12(2)20-10-22-17(7)15(5)21(22,16(6)18(22)8)9-19(11,20)13(3)14(20)4/h9-10H2,1-8H3
InChIKeyPDAATVSJOMFBNZ-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.13
Rot. Bonds

About 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene

4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene (PubChem CID 134887871) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene.

Molecular Properties

Compound Name4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene
PubChem CID134887871
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene
SMILESCC1=C(C)C23CC45C(C)=C(C)C4(CC12C(C)=C3C)C(C)=C5C
InChIInChI=1S/C22H28/c1-11-12(2)20-10-22-17(7)15(5)21(22,16(6)18(22)8)9-19(11,20)13(3)14(20)4/h9-10H2,1-8H3
InChIKeyPDAATVSJOMFBNZ-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.13
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 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene?
The IUPAC name of 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene (CID 134887871) is 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene.
What is the SMILES notation for 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene?
The canonical SMILES for 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene is CC1=C(C)C23CC45C(C)=C(C)C4(CC12C(C)=C3C)C(C)=C5C.
What is the InChIKey of 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene?
The InChIKey is PDAATVSJOMFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-11-12(2)20-10-22-17(7)15(5)21(22,16(6)18(22)8)9-19(11,20)13(3)14(20)4/h9-10H2,1-8H3.
What are the key properties of 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene?
4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene has a molecular weight of 292.47 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,11,12,13,14-octamethylpentacyclo[6.2.2.23,6.01,8.03,6]tetradeca-4,9,11,13-tetraene is sourced from PubChem (CID 134887871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).