2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C22H30O4 — CID 176604954

IUPAC2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(C)c1ccc(OC(OC2C3CC4C(=O)OC2C4C3)C(C)C)cc1
InChIInChI=1S/C22H30O4/c1-5-13(4)14-6-8-16(9-7-14)24-22(12(2)3)26-19-15-10-17-18(11-15)21(23)25-20(17)19/h6-9,12-13,15,17-20,22H,5,10-11H2,1-4H3
InChIKeyCREWLRZESQQVBT-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.53
Rot. Bonds7

About 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 176604954) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID176604954
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(C)c1ccc(OC(OC2C3CC4C(=O)OC2C4C3)C(C)C)cc1
InChIInChI=1S/C22H30O4/c1-5-13(4)14-6-8-16(9-7-14)24-22(12(2)3)26-19-15-10-17-18(11-15)21(23)25-20(17)19/h6-9,12-13,15,17-20,22H,5,10-11H2,1-4H3
InChIKeyCREWLRZESQQVBT-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 157391859
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;methane
CID 162050346
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
1-butan-2-yl-4-(2-methyl-1-propoxypropoxy)benzene
CID 58900963
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 176604954) is 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCC(C)c1ccc(OC(OC2C3CC4C(=O)OC2C4C3)C(C)C)cc1.
What is the InChIKey of 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is CREWLRZESQQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-13(4)14-6-8-16(9-7-14)24-22(12(2)3)26-19-15-10-17-18(11-15)21(23)25-20(17)19/h6-9,12-13,15,17-20,22H,5,10-11H2,1-4H3.
What are the key properties of 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 358.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 176604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).