4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one

C12H16O3 — CID 53426684

IUPAC4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESCC1(OC2CCCCO2)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-12(7-5-10(13)6-8-12)15-11-4-2-3-9-14-11/h5-8,11H,2-4,9H2,1H3
InChIKeyXMCYYTAKTQIUFI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds2

About 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one

4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one (PubChem CID 53426684) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one
PubChem CID53426684
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESCC1(OC2CCCCO2)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-12(7-5-10(13)6-8-12)15-11-4-2-3-9-14-11/h5-8,11H,2-4,9H2,1H3
InChIKeyXMCYYTAKTQIUFI-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one (CID 53426684) is 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one is CC1(OC2CCCCO2)C=CC(=O)C=C1.
What is the InChIKey of 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one?
The InChIKey is XMCYYTAKTQIUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(7-5-10(13)6-8-12)15-11-4-2-3-9-14-11/h5-8,11H,2-4,9H2,1H3.
What are the key properties of 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one?
4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(oxan-2-yloxy)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 53426684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).