2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione

C16H16O3 — CID 127037350

IUPAC2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione
SMILESCC(C)=CCOc1cccc2c1C(=O)C=C(C)C2=O
InChIInChI=1S/C16H16O3/c1-10(2)7-8-19-14-6-4-5-12-15(14)13(17)9-11(3)16(12)18/h4-7,9H,8H2,1-3H3
InChIKeyNUDVCUNUKTWNLB-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione

2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione (PubChem CID 127037350) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione
PubChem CID127037350
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione
SMILESCC(C)=CCOc1cccc2c1C(=O)C=C(C)C2=O
InChIInChI=1S/C16H16O3/c1-10(2)7-8-19-14-6-4-5-12-15(14)13(17)9-11(3)16(12)18/h4-7,9H,8H2,1-3H3
InChIKeyNUDVCUNUKTWNLB-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione (CID 127037350) is 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione is CC(C)=CCOc1cccc2c1C(=O)C=C(C)C2=O.
What is the InChIKey of 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione?
The InChIKey is NUDVCUNUKTWNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10(2)7-8-19-14-6-4-5-12-15(14)13(17)9-11(3)16(12)18/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione?
2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione has a molecular weight of 256.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione is sourced from PubChem (CID 127037350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).