[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate

C21H32O5 — CID 118423876

IUPAC[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(OC2CCOCC2)C(C)C)cc1
InChIInChI=1S/C21H32O5/c1-6-21(4,5)20(22)26-17-9-7-16(8-10-17)24-19(15(2)3)25-18-11-13-23-14-12-18/h7-10,15,18-19H,6,11-14H2,1-5H3
InChIKeyAFOKEBUOICMMSM-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.58
Rot. Bonds8

About [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate

[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate (PubChem CID 118423876) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate
PubChem CID118423876
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(OC2CCOCC2)C(C)C)cc1
InChIInChI=1S/C21H32O5/c1-6-21(4,5)20(22)26-17-9-7-16(8-10-17)24-19(15(2)3)25-18-11-13-23-14-12-18/h7-10,15,18-19H,6,11-14H2,1-5H3
InChIKeyAFOKEBUOICMMSM-UHFFFAOYSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
CID 140775113
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,4-trimethylpentan-3-yl)benzene
CID 123735194
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
2-(oxan-4-yloxy)pentan-3-one
CID 64867602
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate (CID 118423876) is [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OC(OC2CCOCC2)C(C)C)cc1.
What is the InChIKey of [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate?
The InChIKey is AFOKEBUOICMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-21(4,5)20(22)26-17-9-7-16(8-10-17)24-19(15(2)3)25-18-11-13-23-14-12-18/h7-10,15,18-19H,6,11-14H2,1-5H3.
What are the key properties of [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate?
[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate has a molecular weight of 364.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118423876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).