(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate

C29H38O5 — CID 71073729

IUPAC(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
SMILESCCC(C)c1ccc(COC(=O)c2cccc(OCC(=O)OC(C)(C)C3CCCCC3)c2)cc1
InChIInChI=1S/C29H38O5/c1-5-21(2)23-16-14-22(15-17-23)19-33-28(31)24-10-9-13-26(18-24)32-20-27(30)34-29(3,4)25-11-7-6-8-12-25/h9-10,13-18,21,25H,5-8,11-12,19-20H2,1-4H3
InChIKeyBYEQVGJRJBQZFV-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.84
Rot. Bonds10

About (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate

(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate (PubChem CID 71073729) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
PubChem CID71073729
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
SMILESCCC(C)c1ccc(COC(=O)c2cccc(OCC(=O)OC(C)(C)C3CCCCC3)c2)cc1
InChIInChI=1S/C29H38O5/c1-5-21(2)23-16-14-22(15-17-23)19-33-28(31)24-10-9-13-26(18-24)32-20-27(30)34-29(3,4)25-11-7-6-8-12-25/h9-10,13-18,21,25H,5-8,11-12,19-20H2,1-4H3
InChIKeyBYEQVGJRJBQZFV-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate
CID 126747371
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073645
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate;(1-ethylcyclopentyl) 2-(5-butan-2-ylnaphthalen-1-yl)oxyacetate;1-phenylethyl 2-(4-butan-2-ylphenoxy)acetate;1-phenylethyl 2,2-dimethylbutanoate
CID 159309145
tert-butyl 3-butan-2-ylbenzoate;2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate;2-cyclopentylpropan-2-yl 3-butan-2-ylbenzoate;(1-ethylcyclohexyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 3-butan-2-ylbenzoate;2-methylbutan-2-yl 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 160673572

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate (CID 71073729) is (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate is CCC(C)c1ccc(COC(=O)c2cccc(OCC(=O)OC(C)(C)C3CCCCC3)c2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate?
The InChIKey is BYEQVGJRJBQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-5-21(2)23-16-14-22(15-17-23)19-33-28(31)24-10-9-13-26(18-24)32-20-27(30)34-29(3,4)25-11-7-6-8-12-25/h9-10,13-18,21,25H,5-8,11-12,19-20H2,1-4H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate?
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate has a molecular weight of 466.62 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate is sourced from PubChem (CID 71073729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).