3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

C31H30O5 — CID 162198001

IUPAC3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC1(C)CCC2=C(C1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C16H16O2.C15H14O3/c1-16(2)8-7-12-13(9-16)10-5-3-4-6-11(10)14(17)15(12)18;1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6H,7-9H2,1-2H3;3-7,16H,8H2,1-2H3
InChIKeyRVOLRWIQVWRIGO-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.49
Rot. Bonds2

About 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (PubChem CID 162198001) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
PubChem CID162198001
Molecular FormulaC31H30O5
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC1(C)CCC2=C(C1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C16H16O2.C15H14O3/c1-16(2)8-7-12-13(9-16)10-5-3-4-6-11(10)14(17)15(12)18;1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6H,7-9H2,1-2H3;3-7,16H,8H2,1-2H3
InChIKeyRVOLRWIQVWRIGO-UHFFFAOYSA-N
XLogP6.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (CID 162198001) is 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC1(C)CCC2=C(C1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The InChIKey is RVOLRWIQVWRIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C15H14O3/c1-16(2)8-7-12-13(9-16)10-5-3-4-6-11(10)14(17)15(12)18;1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6H,7-9H2,1-2H3;3-7,16H,8H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione has a molecular weight of 482.58 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is sourced from PubChem (CID 162198001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).