4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione

C15H14O3 — CID 5376552

IUPAC4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione
SMILESCC(C)/C=C/C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7+
InChIKeyWRHNDZLGEDCHHD-BQYQJAHWSA-N
MW242.27 g/mol
LogP2.93
Rot. Bonds2

About 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione

4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione (PubChem CID 5376552) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione
PubChem CID5376552
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione
SMILESCC(C)/C=C/C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7+
InChIKeyWRHNDZLGEDCHHD-BQYQJAHWSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.93
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-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione (CID 5376552) is 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione is CC(C)/C=C/C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione?
The InChIKey is WRHNDZLGEDCHHD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7+.
What are the key properties of 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione?
4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione has a molecular weight of 242.27 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione is sourced from PubChem (CID 5376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).