2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione

C17H16O2 — CID 155473233

IUPAC2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione
SMILESCC1C2=C(CCC=C2)C(=O)C(=O)Cc2ccccc21
InChIInChI=1S/C17H16O2/c1-11-13-7-3-2-6-12(13)10-16(18)17(19)15-9-5-4-8-14(11)15/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyGJLBKVFTWKGWCB-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds

About 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione

2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione (PubChem CID 155473233) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione.

Molecular Properties

Compound Name2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione
PubChem CID155473233
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione
SMILESCC1C2=C(CCC=C2)C(=O)C(=O)Cc2ccccc21
InChIInChI=1S/C17H16O2/c1-11-13-7-3-2-6-12(13)10-16(18)17(19)15-9-5-4-8-14(11)15/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyGJLBKVFTWKGWCB-UHFFFAOYSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione?
The IUPAC name of 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione (CID 155473233) is 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione.
What is the SMILES notation for 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione?
The canonical SMILES for 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione is CC1C2=C(CCC=C2)C(=O)C(=O)Cc2ccccc21.
What is the InChIKey of 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione?
The InChIKey is GJLBKVFTWKGWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-11-13-7-3-2-6-12(13)10-16(18)17(19)15-9-5-4-8-14(11)15/h2-4,6-8,11H,5,9-10H2,1H3.
What are the key properties of 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione?
2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione has a molecular weight of 252.31 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione is sourced from PubChem (CID 155473233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).