[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate

C25H32O4 — CID 89342296

IUPAC[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate
SMILESCCC(C)c1ccc(OC(COC(=O)c2ccccc2)OC2CCCCC2)cc1
InChIInChI=1S/C25H32O4/c1-3-19(2)20-14-16-23(17-15-20)29-24(28-22-12-8-5-9-13-22)18-27-25(26)21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19,22,24H,3,5,8-9,12-13,18H2,1-2H3
InChIKeyITJAHGPDZPKNEE-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.11
Rot. Bonds9

About [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate

[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate (PubChem CID 89342296) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate
PubChem CID89342296
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate
SMILESCCC(C)c1ccc(OC(COC(=O)c2ccccc2)OC2CCCCC2)cc1
InChIInChI=1S/C25H32O4/c1-3-19(2)20-14-16-23(17-15-20)29-24(28-22-12-8-5-9-13-22)18-27-25(26)21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19,22,24H,3,5,8-9,12-13,18H2,1-2H3
InChIKeyITJAHGPDZPKNEE-UHFFFAOYSA-N
XLogP6.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
CID 89342299
amino 4-butan-2-ylbenzoate
CID 89484351
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
cyclohexyl benzenecarboperoxoate
CID 154097275
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate?
The IUPAC name of [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate (CID 89342296) is [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate.
What is the SMILES notation for [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate?
The canonical SMILES for [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate is CCC(C)c1ccc(OC(COC(=O)c2ccccc2)OC2CCCCC2)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate?
The InChIKey is ITJAHGPDZPKNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-3-19(2)20-14-16-23(17-15-20)29-24(28-22-12-8-5-9-13-22)18-27-25(26)21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19,22,24H,3,5,8-9,12-13,18H2,1-2H3.
What are the key properties of [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate?
[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate is sourced from PubChem (CID 89342296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).