(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid

C32H50O5Si2 — CID 150685217

IUPAC(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)OCC(CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H50O5Si2/c1-31(2,3)38(7,8)36-23-26(24-37-39(9,10)32(4,5)6)21-22-35-29-18-16-28(17-19-29)27-14-11-25(12-15-27)13-20-30(33)34/h11-20,26H,21-24H2,1-10H3,(H,33,34)/b20-13+
InChIKeyJISFKEJHWXPCIA-DEDYPNTBSA-N
MW570.92 g/mol
LogP8.88
Rot. Bonds13

About (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 150685217) has the molecular formula C32H50O5Si2 and a molecular weight of 570.92 g/mol. Its IUPAC name is (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid
PubChem CID150685217
Molecular FormulaC32H50O5Si2
Molecular Weight570.92 g/mol
Exact Mass570.32
IUPAC Name(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)OCC(CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H50O5Si2/c1-31(2,3)38(7,8)36-23-26(24-37-39(9,10)32(4,5)6)21-22-35-29-18-16-28(17-19-29)27-14-11-25(12-15-27)13-20-30(33)34/h11-20,26H,21-24H2,1-10H3,(H,33,34)/b20-13+
InChIKeyJISFKEJHWXPCIA-DEDYPNTBSA-N
XLogP8.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
CID 67256167
(E)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 18363085
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 90743223
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenoxy)butan-2-ol
CID 67318767
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one
CID 151765433
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid (CID 150685217) is (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid is CC(C)(C)[Si](C)(C)OCC(CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is JISFKEJHWXPCIA-DEDYPNTBSA-N. The full InChI is InChI=1S/C32H50O5Si2/c1-31(2,3)38(7,8)36-23-26(24-37-39(9,10)32(4,5)6)21-22-35-29-18-16-28(17-19-29)27-14-11-25(12-15-27)13-20-30(33)34/h11-20,26H,21-24H2,1-10H3,(H,33,34)/b20-13+.
What are the key properties of (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 570.92 g/mol, XLogP of 8.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 150685217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).