2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

C15H16O3 — CID 14004246

IUPAC2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Cc2ccccc2)=C1
InChIInChI=1S/C15H16O3/c1-17-15(18-2)9-8-14(16)13(11-15)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyOYPXRNASUAALEE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.28
Rot. Bonds4

About 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 14004246) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID14004246
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Cc2ccccc2)=C1
InChIInChI=1S/C15H16O3/c1-17-15(18-2)9-8-14(16)13(11-15)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyOYPXRNASUAALEE-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.28
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 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 14004246) is 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(Cc2ccccc2)=C1.
What is the InChIKey of 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is OYPXRNASUAALEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-17-15(18-2)9-8-14(16)13(11-15)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 244.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14004246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).