1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one

C13H20O2 — CID 91141954

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3
InChIKeyCSYYJFURQGNJOQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one

1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one (PubChem CID 91141954) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one
PubChem CID91141954
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3
InChIKeyCSYYJFURQGNJOQ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one (CID 91141954) is 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one is CC(=O)CC1C=CC(OC(C)(C)C)=CC1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one?
The InChIKey is CSYYJFURQGNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one?
1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-2-one is sourced from PubChem (CID 91141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).