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

C20H26O4 — CID 10359290

IUPAC8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC(O)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3
InChIKeyNZIUPDOWWMGNCV-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.86
Rot. Bonds5

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

8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (PubChem CID 10359290) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID10359290
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC(O)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3
InChIKeyNZIUPDOWWMGNCV-UHFFFAOYSA-N
XLogP2.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (CID 10359290) is 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is Cc1ccc2c(c1CCC(O)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2.
What is the InChIKey of 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is NZIUPDOWWMGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3.
What are the key properties of 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 330.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 10359290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).