2-methoxycyclohexa-2,5-dien-1-one

C7H8O2 — CID 15348165

IUPAC2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CCC=CC1=O
InChIInChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5H,3H2,1H3
InChIKeyZKGDHMBLGUSMII-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.05
Rot. Bonds1

About 2-methoxycyclohexa-2,5-dien-1-one

2-methoxycyclohexa-2,5-dien-1-one (PubChem CID 15348165) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-methoxycyclohexa-2,5-dien-1-one
PubChem CID15348165
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CCC=CC1=O
InChIInChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5H,3H2,1H3
InChIKeyZKGDHMBLGUSMII-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-methoxycyclohexa-2,5-dien-1-one (CID 15348165) is 2-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-methoxycyclohexa-2,5-dien-1-one is COC1=CCC=CC1=O.
What is the InChIKey of 2-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is ZKGDHMBLGUSMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5H,3H2,1H3.
What are the key properties of 2-methoxycyclohexa-2,5-dien-1-one?
2-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 124.14 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15348165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).