tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate

C24H38O5 — CID 171077340

IUPACtert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38O5/c1-8-28-20(26)16-18-11-9-12-19(15-18)24(7,21(27)29-22(2,3)4)14-10-13-23(5,6)17-25/h9,11-12,15,25H,8,10,13-14,16-17H2,1-7H3
InChIKeyKPDJJAQUDXWSRK-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.58
Rot. Bonds10

About tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate

tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate (PubChem CID 171077340) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
PubChem CID171077340
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nametert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38O5/c1-8-28-20(26)16-18-11-9-12-19(15-18)24(7,21(27)29-22(2,3)4)14-10-13-23(5,6)17-25/h9,11-12,15,25H,8,10,13-14,16-17H2,1-7H3
InChIKeyKPDJJAQUDXWSRK-UHFFFAOYSA-N
XLogP4.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 176798709
benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The IUPAC name of tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate (CID 171077340) is tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate is CCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CO)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The InChIKey is KPDJJAQUDXWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-8-28-20(26)16-18-11-9-12-19(15-18)24(7,21(27)29-22(2,3)4)14-10-13-23(5,6)17-25/h9,11-12,15,25H,8,10,13-14,16-17H2,1-7H3.
What are the key properties of tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate has a molecular weight of 406.56 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171077340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).