2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione

C14H12O3 — CID 90681317

IUPAC2-methyl-5-prop-2-enoxynaphthalene-1,4-dione
SMILESCC1=CC(=O)C2=C(C1=O)C=CC=C2OCC=C
InChIInChI=1S/C14H12O3/c1-3-7-17-12-6-4-5-10-13(12)11(15)8-9(2)14(10)16/h3-6,8H,1,7H2,2H3
InChIKeyZEAPAELPWVKERX-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.40
Rot. Bonds3

About 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione

2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione (PubChem CID 90681317) has the molecular formula C14H12O3 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-methyl-5-prop-2-enoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione
PubChem CID90681317
Molecular FormulaC14H12O3
Molecular Weight228.24 g/mol
Exact Mass228.08
IUPAC Name2-methyl-5-prop-2-enoxynaphthalene-1,4-dione
SMILESCC1=CC(=O)C2=C(C1=O)C=CC=C2OCC=C
InChIInChI=1S/C14H12O3/c1-3-7-17-12-6-4-5-10-13(12)11(15)8-9(2)14(10)16/h3-6,8H,1,7H2,2H3
InChIKeyZEAPAELPWVKERX-UHFFFAOYSA-N
XLogP2.40
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity381

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.40
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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Related Compounds

Plumbagin
CID 10205
Flavanone
CID 10251
Flavone
CID 10680
3-Phenoxybenzaldehyde
CID 38284
Xanthone
CID 7020
6-Methoxyflavone
CID 147157
Isoflavone
CID 72304
2-Methoxybenzaldehyde
CID 8658
6-Hydroxyflavone
CID 72279
4'-Methoxyflavone
CID 77793
Chromone
CID 10286
2'-Methoxyacetophenone
CID 68481

Frequently Asked Questions

What is the IUPAC name of 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione?
The IUPAC name of 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione (CID 90681317) is 2-methyl-5-prop-2-enoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione?
The canonical SMILES for 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione is CC1=CC(=O)C2=C(C1=O)C=CC=C2OCC=C.
What is the InChIKey of 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione?
The InChIKey is ZEAPAELPWVKERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-3-7-17-12-6-4-5-10-13(12)11(15)8-9(2)14(10)16/h3-6,8H,1,7H2,2H3.
What are the key properties of 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione?
2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione has a molecular weight of 228.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-5-prop-2-enoxynaphthalene-1,4-dione is sourced from PubChem (CID 90681317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).