1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione

C16H16O4 — CID 22309113

IUPAC1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
SMILESCOC1(OC)C=CC(C(=O)C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16O4/c1-19-16(20-2)10-8-13(9-11-16)15(18)14(17)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyVMBGGOFRWALODC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.31
Rot. Bonds5

About 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione

1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione (PubChem CID 22309113) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
PubChem CID22309113
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
SMILESCOC1(OC)C=CC(C(=O)C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16O4/c1-19-16(20-2)10-8-13(9-11-16)15(18)14(17)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyVMBGGOFRWALODC-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione (CID 22309113) is 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione is COC1(OC)C=CC(C(=O)C(=O)c2ccccc2)=CC1.
What is the InChIKey of 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The InChIKey is VMBGGOFRWALODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-16(20-2)10-8-13(9-11-16)15(18)14(17)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione has a molecular weight of 272.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 22309113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).