4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate

C29H42O4 — CID 144690786

IUPAC4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCC2)cc1
InChIInChI=1S/C19H28O3.C10H14O/c1-4-15(3)16-8-10-17(11-9-16)21-14-18(20)22-19(5-2)12-6-7-13-19;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,15H,4-7,12-14H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyWFWIOZSVNBUPGA-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.75
Rot. Bonds9

About 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate

4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate (PubChem CID 144690786) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
PubChem CID144690786
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCC2)cc1
InChIInChI=1S/C19H28O3.C10H14O/c1-4-15(3)16-8-10-17(11-9-16)21-14-18(20)22-19(5-2)12-6-7-13-19;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,15H,4-7,12-14H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyWFWIOZSVNBUPGA-UHFFFAOYSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
CID 123769997
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol
CID 161436128
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
CID 169283568
(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
CID 59267017
bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium
CID 159175490
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate?
The IUPAC name of 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate (CID 144690786) is 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate.
What is the SMILES notation for 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate?
The canonical SMILES for 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCC2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate?
The InChIKey is WFWIOZSVNBUPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.C10H14O/c1-4-15(3)16-8-10-17(11-9-16)21-14-18(20)22-19(5-2)12-6-7-13-19;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,15H,4-7,12-14H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate?
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate has a molecular weight of 454.65 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate is sourced from PubChem (CID 144690786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).