3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate

C20H24O8 — CID 139695204

IUPAC3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24O8/c1-13(15(21)28-19(2,3)4)12-20(16(22)25-5,17(23)26-6)18(24)27-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3
InChIKeyGHFPYCVBHGGYKZ-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.21
Rot. Bonds7

About 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate

3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695204) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695204
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24O8/c1-13(15(21)28-19(2,3)4)12-20(16(22)25-5,17(23)26-6)18(24)27-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3
InChIKeyGHFPYCVBHGGYKZ-UHFFFAOYSA-N
XLogP2.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695206
3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695272
3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695209
3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695211
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
CID 70257743
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
CID 139695241
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
CID 142743805
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate (CID 139695204) is 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate is C=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is GHFPYCVBHGGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-13(15(21)28-19(2,3)4)12-20(16(22)25-5,17(23)26-6)18(24)27-14-10-8-7-9-11-14/h7-11H,1,12H2,2-6H3.
What are the key properties of 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 392.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).