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

C7H8O2 — CID 12917213

IUPAC4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1C=CC(=O)C=C1
InChIInChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,7H,1H3
InChIKeyPRWDNQMWSLPTSE-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.70
Rot. Bonds1

About 4-methoxycyclohexa-2,5-dien-1-one

4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 12917213) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxycyclohexa-2,5-dien-1-one
PubChem CID12917213
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1C=CC(=O)C=C1
InChIInChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,7H,1H3
InChIKeyPRWDNQMWSLPTSE-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxycyclohexa-2,5-dien-1-one (CID 12917213) is 4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxycyclohexa-2,5-dien-1-one is COC1C=CC(=O)C=C1.
What is the InChIKey of 4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is PRWDNQMWSLPTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,7H,1H3.
What are the key properties of 4-methoxycyclohexa-2,5-dien-1-one?
4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 124.14 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12917213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).