4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione

C21H26O2 — CID 85281787

IUPAC4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione
SMILESCC(C)=CC1CC(C)=CCCC(C)=CCC2=CC(=O)C=C1C2=O
InChIInChI=1S/C21H26O2/c1-14(2)10-18-11-16(4)7-5-6-15(3)8-9-17-12-19(22)13-20(18)21(17)23/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3
InChIKeyVCFIMWBIRXENPS-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.04
Rot. Bonds1

About 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione

4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione (PubChem CID 85281787) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione.

Molecular Properties

Compound Name4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione
PubChem CID85281787
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione
SMILESCC(C)=CC1CC(C)=CCCC(C)=CCC2=CC(=O)C=C1C2=O
InChIInChI=1S/C21H26O2/c1-14(2)10-18-11-16(4)7-5-6-15(3)8-9-17-12-19(22)13-20(18)21(17)23/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3
InChIKeyVCFIMWBIRXENPS-UHFFFAOYSA-N
XLogP5.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione?
The IUPAC name of 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione (CID 85281787) is 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione.
What is the SMILES notation for 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione?
The canonical SMILES for 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione is CC(C)=CC1CC(C)=CCCC(C)=CCC2=CC(=O)C=C1C2=O.
What is the InChIKey of 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione?
The InChIKey is VCFIMWBIRXENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(2)10-18-11-16(4)7-5-6-15(3)8-9-17-12-19(22)13-20(18)21(17)23/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3.
What are the key properties of 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione?
4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione has a molecular weight of 310.44 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione is sourced from PubChem (CID 85281787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).