3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one

C13H20O2 — CID 70947564

IUPAC3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OC1(C)C=CC(C)=CC1
InChIInChI=1S/C13H20O2/c1-10-6-8-13(5,9-7-10)15-12(3,4)11(2)14/h6-8H,9H2,1-5H3
InChIKeyAHZWHYAACSDHRI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds3

About 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one

3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one (PubChem CID 70947564) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
PubChem CID70947564
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OC1(C)C=CC(C)=CC1
InChIInChI=1S/C13H20O2/c1-10-6-8-13(5,9-7-10)15-12(3,4)11(2)14/h6-8H,9H2,1-5H3
InChIKeyAHZWHYAACSDHRI-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one?
The IUPAC name of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one (CID 70947564) is 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one.
What is the SMILES notation for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one?
The canonical SMILES for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one is CC(=O)C(C)(C)OC1(C)C=CC(C)=CC1.
What is the InChIKey of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one?
The InChIKey is AHZWHYAACSDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-6-8-13(5,9-7-10)15-12(3,4)11(2)14/h6-8H,9H2,1-5H3.
What are the key properties of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one?
3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one is sourced from PubChem (CID 70947564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).