1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one

C12H18O2 — CID 146424589

IUPAC1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COC1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyAOEXOWSFRYNICA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one

1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one (PubChem CID 146424589) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one
PubChem CID146424589
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COC1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyAOEXOWSFRYNICA-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one (CID 146424589) is 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COC1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one?
The InChIKey is AOEXOWSFRYNICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one?
1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 146424589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).