tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate

C24H32O4 — CID 58325712

IUPACtert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
SMILESCCC(CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1)c1cccc(O)c1
InChIInChI=1S/C24H32O4/c1-6-18(20-10-7-11-21(25)14-20)13-17(2)19-9-8-12-22(15-19)27-16-23(26)28-24(3,4)5/h7-12,14-15,17-18,25H,6,13,16H2,1-5H3
InChIKeyBJMOARBERHTAHA-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.80
Rot. Bonds8

About tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate

tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate (PubChem CID 58325712) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
PubChem CID58325712
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Nametert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
SMILESCCC(CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1)c1cccc(O)c1
InChIInChI=1S/C24H32O4/c1-6-18(20-10-7-11-21(25)14-20)13-17(2)19-9-8-12-22(15-19)27-16-23(26)28-24(3,4)5/h7-12,14-15,17-18,25H,6,13,16H2,1-5H3
InChIKeyBJMOARBERHTAHA-UHFFFAOYSA-N
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
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CID 91047501
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 161347640
tert-butyl 2-[3-(3-hydroxy-1-morpholin-4-ylpropyl)phenoxy]acetate
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tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-[(5-hydroxy-2-pyridinyl)oxy]phenoxy]acetate
CID 170636951
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
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tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
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tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate
CID 118282000
tert-butyl 2-(3-ethyl-5-hydroxyphenoxy)acetate
CID 58944391
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
CID 146315607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate (CID 58325712) is tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate is CCC(CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1)c1cccc(O)c1.
What is the InChIKey of tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate?
The InChIKey is BJMOARBERHTAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-6-18(20-10-7-11-21(25)14-20)13-17(2)19-9-8-12-22(15-19)27-16-23(26)28-24(3,4)5/h7-12,14-15,17-18,25H,6,13,16H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate?
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate has a molecular weight of 384.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate is sourced from PubChem (CID 58325712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).