6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

C15H16O3 — CID 608583

IUPAC6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCC1=Cc2c(c(C)cc(O)c2C(C)C)C(=O)C1=O
InChIInChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3
InChIKeyKAIIHLMDZDKJOC-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.99
Rot. Bonds1

About 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (PubChem CID 608583) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
PubChem CID608583
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCC1=Cc2c(c(C)cc(O)c2C(C)C)C(=O)C1=O
InChIInChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3
InChIKeyKAIIHLMDZDKJOC-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (CID 608583) is 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is CC1=Cc2c(c(C)cc(O)c2C(C)C)C(=O)C1=O.
What is the InChIKey of 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is KAIIHLMDZDKJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3.
What are the key properties of 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 244.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 608583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).