5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione

C16H18O4 — CID 5317321

IUPAC5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
SMILESCC(C)CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3
InChIKeyCZCUIGLMMGPMLC-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.23
Rot. Bonds4

About 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione

5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione (PubChem CID 5317321) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
PubChem CID5317321
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
SMILESCC(C)CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3
InChIKeyCZCUIGLMMGPMLC-UHFFFAOYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione (CID 5317321) is 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione is CC(C)CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione?
The InChIKey is CZCUIGLMMGPMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3.
What are the key properties of 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione?
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione has a molecular weight of 274.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione is sourced from PubChem (CID 5317321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).