1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate

C19H22O8 — CID 139695206

IUPAC1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl 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
InChIInChI=1S/C19H22O8/c1-12(2)26-15(20)13(3)11-19(16(21)24-4,17(22)25-5)18(23)27-14-9-7-6-8-10-14/h6-10,12H,3,11H2,1-2,4-5H3
InChIKeyNRSJWPOTEJBDIA-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.82
Rot. Bonds8

About 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate

1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695206) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695206
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl 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
InChIInChI=1S/C19H22O8/c1-12(2)26-15(20)13(3)11-19(16(21)24-4,17(22)25-5)18(23)27-14-9-7-6-8-10-14/h6-10,12H,3,11H2,1-2,4-5H3
InChIKeyNRSJWPOTEJBDIA-UHFFFAOYSA-N
XLogP1.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.82
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'}

Analyze 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695204
3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695272
3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695211
3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695209
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
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
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
phenyl (2S)-2-methoxypropanoate
CID 12621314

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate (CID 139695206) is 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl 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.
What is the InChIKey of 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is NRSJWPOTEJBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8/c1-12(2)26-15(20)13(3)11-19(16(21)24-4,17(22)25-5)18(23)27-14-9-7-6-8-10-14/h6-10,12H,3,11H2,1-2,4-5H3.
What are the key properties of 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate?
1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 378.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).