4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione

C21H26O3 — CID 3086349

IUPAC4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione
SMILESCCC(C)(C)C1CCC(C2=C(O)c3ccccc3C(=O)C2=O)CC1
InChIInChI=1S/C21H26O3/c1-4-21(2,3)14-11-9-13(10-12-14)17-18(22)15-7-5-6-8-16(15)19(23)20(17)24/h5-8,13-14,22H,4,9-12H2,1-3H3
InChIKeyNGBRAXXHMYFKNR-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.96
Rot. Bonds3

About 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione

4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione (PubChem CID 3086349) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione
PubChem CID3086349
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione
SMILESCCC(C)(C)C1CCC(C2=C(O)c3ccccc3C(=O)C2=O)CC1
InChIInChI=1S/C21H26O3/c1-4-21(2,3)14-11-9-13(10-12-14)17-18(22)15-7-5-6-8-16(15)19(23)20(17)24/h5-8,13-14,22H,4,9-12H2,1-3H3
InChIKeyNGBRAXXHMYFKNR-UHFFFAOYSA-N
XLogP4.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.96
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 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione (CID 3086349) is 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione is CCC(C)(C)C1CCC(C2=C(O)c3ccccc3C(=O)C2=O)CC1.
What is the InChIKey of 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione?
The InChIKey is NGBRAXXHMYFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-21(2,3)14-11-9-13(10-12-14)17-18(22)15-7-5-6-8-16(15)19(23)20(17)24/h5-8,13-14,22H,4,9-12H2,1-3H3.
What are the key properties of 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione?
4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione has a molecular weight of 326.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione is sourced from PubChem (CID 3086349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).