[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate

C34H50O6 — CID 98575425

IUPAC[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
SMILESCCCCC(CC)COC(=O)COc1ccc(C(C)c2ccc(OCC(=O)OC[C@@H](CC)CCCC)cc2)cc1
InChIInChI=1S/C34H50O6/c1-6-10-12-27(8-3)22-39-33(35)24-37-31-18-14-29(15-19-31)26(5)30-16-20-32(21-17-30)38-25-34(36)40-23-28(9-4)13-11-7-2/h14-21,26-28H,6-13,22-25H2,1-5H3/t26?,27-,28?/m0/s1
InChIKeyKESJFMIKPHOIJE-XLQDAESGSA-N
MW554.77 g/mol
LogP8.12
Rot. Bonds20

About [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate

[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate (PubChem CID 98575425) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
PubChem CID98575425
Molecular FormulaC34H50O6
Molecular Weight554.77 g/mol
Exact Mass554.36
IUPAC Name[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
SMILESCCCCC(CC)COC(=O)COc1ccc(C(C)c2ccc(OCC(=O)OC[C@@H](CC)CCCC)cc2)cc1
InChIInChI=1S/C34H50O6/c1-6-10-12-27(8-3)22-39-33(35)24-37-31-18-14-29(15-19-31)26(5)30-16-20-32(21-17-30)38-25-34(36)40-23-28(9-4)13-11-7-2/h14-21,26-28H,6-13,22-25H2,1-5H3/t26?,27-,28?/m0/s1
InChIKeyKESJFMIKPHOIJE-XLQDAESGSA-N
XLogP8.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate with MolForge

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Related Compounds

bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 4-methylpentanoate
CID 134988368
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The IUPAC name of [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate (CID 98575425) is [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate.
What is the SMILES notation for [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The canonical SMILES for [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate is CCCCC(CC)COC(=O)COc1ccc(C(C)c2ccc(OCC(=O)OC[C@@H](CC)CCCC)cc2)cc1.
What is the InChIKey of [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The InChIKey is KESJFMIKPHOIJE-XLQDAESGSA-N. The full InChI is InChI=1S/C34H50O6/c1-6-10-12-27(8-3)22-39-33(35)24-37-31-18-14-29(15-19-31)26(5)30-16-20-32(21-17-30)38-25-34(36)40-23-28(9-4)13-11-7-2/h14-21,26-28H,6-13,22-25H2,1-5H3/t26?,27-,28?/m0/s1.
What are the key properties of [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate has a molecular weight of 554.77 g/mol, XLogP of 8.12, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 98575425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).