4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione

C13H16O3 — CID 51031949

IUPAC4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCCCC1=C(O)C2=C(CCCC2)C(=O)C1=O
InChIInChI=1S/C13H16O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h14H,2-7H2,1H3
InChIKeyZGBCZNJHSUXAAF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.62
Rot. Bonds2

About 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione

4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione (PubChem CID 51031949) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
PubChem CID51031949
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCCCC1=C(O)C2=C(CCCC2)C(=O)C1=O
InChIInChI=1S/C13H16O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h14H,2-7H2,1H3
InChIKeyZGBCZNJHSUXAAF-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.62
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-Cyclohexylpropyl)-4-hydroxy-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 44370285
4-Hydroxy-3-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 44419047
4-Hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 51031658
1-(2-Hydroxycyclohex-1-en-1-yl)ethanone
CID 637822
Cyclohexene, 1-acetyl-2-(1-hydroxyethyl)-
CID 539345
2-Geranyl-5-hydroxy-3-n-pentyl-1,4-benzoquinone
CID 44139743
4-Hydroxy-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 271310
2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone
CID 15965016
4-Hydroxy-3-(3-methylbut-2-enyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 271311
Mansonone B
CID 162970918
Agn-PC-0NI4OX
CID 12220098
3,5-Dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
CID 14562984

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione (CID 51031949) is 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione is CCCC1=C(O)C2=C(CCCC2)C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The InChIKey is ZGBCZNJHSUXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h14H,2-7H2,1H3.
What are the key properties of 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione has a molecular weight of 220.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione is sourced from PubChem (CID 51031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).