2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione

C15H14O3 — CID 175298861

IUPAC2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=C(Oc2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C15H14O3/c1-2-6-12-13(16)9-10-14(17)15(12)18-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyNRZGPQWMFVYAJM-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.83
Rot. Bonds4

About 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione

2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione (PubChem CID 175298861) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione
PubChem CID175298861
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=C(Oc2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C15H14O3/c1-2-6-12-13(16)9-10-14(17)15(12)18-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyNRZGPQWMFVYAJM-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione (CID 175298861) is 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione is CCCC1=C(Oc2ccccc2)C(=O)C=CC1=O.
What is the InChIKey of 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NRZGPQWMFVYAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-2-6-12-13(16)9-10-14(17)15(12)18-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3.
What are the key properties of 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione?
2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 242.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-3-propylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175298861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).