tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate

C29H32O4 — CID 70557162

IUPACtert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C29H32O4/c1-5-26(31-22-27(30)33-28(2,3)4)21-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26H,1,21-22H2,2-4H3
InChIKeyMBQIXSBHARTCID-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.91
Rot. Bonds10

About tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate

tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate (PubChem CID 70557162) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate
PubChem CID70557162
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Nametert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C29H32O4/c1-5-26(31-22-27(30)33-28(2,3)4)21-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26H,1,21-22H2,2-4H3
InChIKeyMBQIXSBHARTCID-UHFFFAOYSA-N
XLogP5.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
[[(2S)-2-methylpent-4-enoxy]-diphenylmethyl]benzene
CID 178116138
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
CID 11801840
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
1-prop-2-enoxy-3-trityloxypropan-2-ol
CID 3540668
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione
CID 11454727
propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480
(3R)-N-acetyl-2,3,4-trihydroxy-5-trityloxypentanamide
CID 130195980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate?
The IUPAC name of tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate (CID 70557162) is tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate.
What is the SMILES notation for tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate?
The canonical SMILES for tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate is C=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate?
The InChIKey is MBQIXSBHARTCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-26(31-22-27(30)33-28(2,3)4)21-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26H,1,21-22H2,2-4H3.
What are the key properties of tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate?
tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate has a molecular weight of 444.57 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate is sourced from PubChem (CID 70557162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).