2-tert-butyl-8-hydroxynaphthalene-1,4-dione

C14H14O3 — CID 14866885

IUPAC2-tert-butyl-8-hydroxynaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C14H14O3/c1-14(2,3)9-7-11(16)8-5-4-6-10(15)12(8)13(9)17/h4-7,15H,1-3H3
InChIKeyHLAQQSVESAPVHD-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.74
Rot. Bonds

About 2-tert-butyl-8-hydroxynaphthalene-1,4-dione

2-tert-butyl-8-hydroxynaphthalene-1,4-dione (PubChem CID 14866885) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-tert-butyl-8-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-8-hydroxynaphthalene-1,4-dione
PubChem CID14866885
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-tert-butyl-8-hydroxynaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C14H14O3/c1-14(2,3)9-7-11(16)8-5-4-6-10(15)12(8)13(9)17/h4-7,15H,1-3H3
InChIKeyHLAQQSVESAPVHD-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
2,5-ditert-butylnaphthalene-1,4-dione
CID 141075231
4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
CID 632371
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
8-hydroxy-2-(3-methylbut-2-enoxy)naphthalene-1,4-dione
CID 46885663
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione
CID 67881033
7-tert-butyl-2H-isoquinoline-3,5,8-trione
CID 71337595
5-hydroxynaphthalene-1,4-dione;molecular fluorine
CID 158904542
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-hydroxynaphthalene-1,4-dione?
The IUPAC name of 2-tert-butyl-8-hydroxynaphthalene-1,4-dione (CID 14866885) is 2-tert-butyl-8-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-8-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-tert-butyl-8-hydroxynaphthalene-1,4-dione is CC(C)(C)C1=CC(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 2-tert-butyl-8-hydroxynaphthalene-1,4-dione?
The InChIKey is HLAQQSVESAPVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(2,3)9-7-11(16)8-5-4-6-10(15)12(8)13(9)17/h4-7,15H,1-3H3.
What are the key properties of 2-tert-butyl-8-hydroxynaphthalene-1,4-dione?
2-tert-butyl-8-hydroxynaphthalene-1,4-dione has a molecular weight of 230.26 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 14866885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).