4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione

C14H18O3 — CID 51031658

IUPAC4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC(C)CC1=C(O)C2=C(CCCC2)C(=O)C1=O
InChIInChI=1S/C14H18O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h8,15H,3-7H2,1-2H3
InChIKeyRZSRIOZERZOMLT-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.87
Rot. Bonds2

About 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione

4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione (PubChem CID 51031658) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
PubChem CID51031658
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC(C)CC1=C(O)C2=C(CCCC2)C(=O)C1=O
InChIInChI=1S/C14H18O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h8,15H,3-7H2,1-2H3
InChIKeyRZSRIOZERZOMLT-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione (CID 51031658) is 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione is CC(C)CC1=C(O)C2=C(CCCC2)C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The InChIKey is RZSRIOZERZOMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h8,15H,3-7H2,1-2H3.
What are the key properties of 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione?
4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione has a molecular weight of 234.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-1,2-dione is sourced from PubChem (CID 51031658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).