8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

C18H18O2 — CID 14609851

IUPAC8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILESC=C1CCCc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h7-10H,3-6H2,1-2H3
InChIKeyLZQLPNKJTUROMD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.84
Rot. Bonds1

About 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione (PubChem CID 14609851) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione.

Molecular Properties

Compound Name8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
PubChem CID14609851
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILESC=C1CCCc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h7-10H,3-6H2,1-2H3
InChIKeyLZQLPNKJTUROMD-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The IUPAC name of 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione (CID 14609851) is 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione.
What is the SMILES notation for 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The canonical SMILES for 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione is C=C1CCCc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1.
What is the InChIKey of 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The InChIKey is LZQLPNKJTUROMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h7-10H,3-6H2,1-2H3.
What are the key properties of 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione?
8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione has a molecular weight of 266.34 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione is sourced from PubChem (CID 14609851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).