2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate

C31H44O4 — CID 126747371

IUPAC2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate
SMILESCCC(CCCC(C)c1ccc(OCC(=O)OC(C)(C)C2CCCCC2)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H44O4/c1-5-24(26-14-18-28(32)19-15-26)11-9-10-23(2)25-16-20-29(21-17-25)34-22-30(33)35-31(3,4)27-12-7-6-8-13-27/h14-21,23-24,27,32H,5-13,22H2,1-4H3
InChIKeyPXYZFXIFSOOSGX-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.14
Rot. Bonds12

About 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate

2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate (PubChem CID 126747371) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate
PubChem CID126747371
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate
SMILESCCC(CCCC(C)c1ccc(OCC(=O)OC(C)(C)C2CCCCC2)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H44O4/c1-5-24(26-14-18-28(32)19-15-26)11-9-10-23(2)25-16-20-29(21-17-25)34-22-30(33)35-31(3,4)27-12-7-6-8-13-27/h14-21,23-24,27,32H,5-13,22H2,1-4H3
InChIKeyPXYZFXIFSOOSGX-UHFFFAOYSA-N
XLogP8.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate with MolForge

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Related Compounds

2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 23550616
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
methane;4-[6-(4-methoxyphenyl)octan-2-yl]phenol
CID 160819739
tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate
CID 129292491
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-4-[1-(cyclohexylmethoxy)ethoxy]benzene);pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-trimethylsilane;(4-butan-2-ylphenyl) acetate;(4-butan-2-ylphenyl) tert-butyl carbonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 158906861
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate (CID 126747371) is 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate is CCC(CCCC(C)c1ccc(OCC(=O)OC(C)(C)C2CCCCC2)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate?
The InChIKey is PXYZFXIFSOOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-5-24(26-14-18-28(32)19-15-26)11-9-10-23(2)25-16-20-29(21-17-25)34-22-30(33)35-31(3,4)27-12-7-6-8-13-27/h14-21,23-24,27,32H,5-13,22H2,1-4H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate?
2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate has a molecular weight of 480.69 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-[4-[6-(4-hydroxyphenyl)octan-2-yl]phenoxy]acetate is sourced from PubChem (CID 126747371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).