propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate

C26H36O4 — CID 155520303

IUPACpropan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OC(C)C)c(C)c1
InChIInChI=1S/C26H36O4/c1-7-13-26(14-8-2,21-9-11-23(27)19(5)15-21)22-10-12-24(20(6)16-22)29-17-25(28)30-18(3)4/h9-12,15-16,18,27H,7-8,13-14,17H2,1-6H3
InChIKeyLUXBYALRYCXAJI-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.23
Rot. Bonds10

About propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate

propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate (PubChem CID 155520303) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
PubChem CID155520303
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namepropan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OC(C)C)c(C)c1
InChIInChI=1S/C26H36O4/c1-7-13-26(14-8-2,21-9-11-23(27)19(5)15-21)22-10-12-24(20(6)16-22)29-17-25(28)30-18(3)4/h9-12,15-16,18,27H,7-8,13-14,17H2,1-6H3
InChIKeyLUXBYALRYCXAJI-UHFFFAOYSA-N
XLogP6.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Sobetirome
CID 9862248
Clinofibrate
CID 2787
GC-24
CID 448011
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
Diacryl
CID 90508
Bisphenol A diglycidyl ether diacrylate
CID 92212
2-tert-Butyl-6-(3-tert-butyl-2-hydroxy-5-methylbenzyl)-4-methylphenyl acrylate
CID 109058
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
Uvi 3003
CID 44566108
Antioxidant GS
CID 10907737
2,4-Bis(1,1-dimethylethyl)-6-((4-methoxyphenyl)methyl)phenol
CID 100577

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate (CID 155520303) is propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The InChIKey is LUXBYALRYCXAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-7-13-26(14-8-2,21-9-11-23(27)19(5)15-21)22-10-12-24(20(6)16-22)29-17-25(28)30-18(3)4/h9-12,15-16,18,27H,7-8,13-14,17H2,1-6H3.
What are the key properties of propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate has a molecular weight of 412.57 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate is sourced from PubChem (CID 155520303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).