4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one

C14H14O3 — CID 10398956

IUPAC4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1c1ccccc1
InChIInChI=1S/C14H14O3/c1-16-14(17-2)9-8-12(15)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyWCSJZYBJTZOZHA-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.20
Rot. Bonds3

About 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one

4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one (PubChem CID 10398956) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one
PubChem CID10398956
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1c1ccccc1
InChIInChI=1S/C14H14O3/c1-16-14(17-2)9-8-12(15)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyWCSJZYBJTZOZHA-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one (CID 10398956) is 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1c1ccccc1.
What is the InChIKey of 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one?
The InChIKey is WCSJZYBJTZOZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-16-14(17-2)9-8-12(15)10-13(14)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one?
4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one has a molecular weight of 230.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3-phenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10398956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).