4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione

C13H10O5 — CID 14378524

IUPAC4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
SMILESCC(=O)CC1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C13H10O5/c1-6(14)5-8-11(16)7-3-2-4-9(15)10(7)13(18)12(8)17/h2-4,15-16H,5H2,1H3
InChIKeyUCYYUJNBNXVWCY-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.41
Rot. Bonds2

About 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione

4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione (PubChem CID 14378524) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
PubChem CID14378524
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
SMILESCC(=O)CC1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C13H10O5/c1-6(14)5-8-11(16)7-3-2-4-9(15)10(7)13(18)12(8)17/h2-4,15-16H,5H2,1H3
InChIKeyUCYYUJNBNXVWCY-UHFFFAOYSA-N
XLogP1.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
CID 14378521
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-[3-methoxy-2-(2-methoxyphenyl)phenyl]propan-2-one
CID 56654613
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
CID 21325759
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
1-[2-hydroxy-6-(4-methylphenyl)phenyl]propan-2-one
CID 175319649
2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione
CID 118707727
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
CID 122219713

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione?
The IUPAC name of 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione (CID 14378524) is 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione.
What is the SMILES notation for 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione?
The canonical SMILES for 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione is CC(=O)CC1=C(O)c2cccc(O)c2C(=O)C1=O.
What is the InChIKey of 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione?
The InChIKey is UCYYUJNBNXVWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-6(14)5-8-11(16)7-3-2-4-9(15)10(7)13(18)12(8)17/h2-4,15-16H,5H2,1H3.
What are the key properties of 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione?
4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione has a molecular weight of 246.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione is sourced from PubChem (CID 14378524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).