8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

C20H26O3 — CID 5325817

IUPAC8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
InChIKeyQJYXXTULLNTAEX-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.89
Rot. Bonds5

About 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (PubChem CID 5325817) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID5325817
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
InChIKeyQJYXXTULLNTAEX-UHFFFAOYSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.89
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 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (CID 5325817) is 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2.
What is the InChIKey of 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is QJYXXTULLNTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3.
What are the key properties of 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 314.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 5325817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).