8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione

C19H20O2 — CID 3082765

IUPAC8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
SMILESCC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C
InChIInChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
InChIKeyFQRLDPKLRMEKLQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.19
Rot. Bonds1

About 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione

8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione (PubChem CID 3082765) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
PubChem CID3082765
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
SMILESCC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C
InChIInChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
InChIKeyFQRLDPKLRMEKLQ-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.19
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 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione?
The IUPAC name of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione (CID 3082765) is 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione.
What is the SMILES notation for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione?
The canonical SMILES for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione is CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C.
What is the InChIKey of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione?
The InChIKey is FQRLDPKLRMEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione?
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione has a molecular weight of 280.37 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione is sourced from PubChem (CID 3082765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).