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

C7H8O2 — CID 12664090

IUPAC3-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)CC=C1
InChIInChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2,4-5H,3H2,1H3
InChIKeyWGVKHRQBSUBENV-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.05
Rot. Bonds1

About 3-methoxycyclohexa-2,4-dien-1-one

3-methoxycyclohexa-2,4-dien-1-one (PubChem CID 12664090) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-methoxycyclohexa-2,4-dien-1-one
PubChem CID12664090
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)CC=C1
InChIInChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2,4-5H,3H2,1H3
InChIKeyWGVKHRQBSUBENV-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 3-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3-methoxycyclohexa-2,4-dien-1-one (CID 12664090) is 3-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-methoxycyclohexa-2,4-dien-1-one is COC1=CC(=O)CC=C1.
What is the InChIKey of 3-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is WGVKHRQBSUBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2,4-5H,3H2,1H3.
What are the key properties of 3-methoxycyclohexa-2,4-dien-1-one?
3-methoxycyclohexa-2,4-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 3-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 12664090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).