4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate

C36H53O12P — CID 90878088

IUPAC4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1.CCOP(C)(=O)OCC(C)(C)COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31O7P.C16H22O5/c1-8-25-28(7,23)26-14-20(5,6)13-24-17(21)15-9-11-16(12-10-15)18(22)27-19(2,3)4;1-11(2)21-15(19)13-7-5-12(6-8-13)14(18)20-10-16(3,4)9-17/h9-12H,8,13-14H2,1-7H3;5-8,11,17H,9-10H2,1-4H3
InChIKeyYLHWGKLEXWYLFQ-UHFFFAOYSA-N
MW708.78 g/mol
LogP7.13
Rot. Bonds15

About 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate

4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate (PubChem CID 90878088) has the molecular formula C36H53O12P and a molecular weight of 708.78 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate
PubChem CID90878088
Molecular FormulaC36H53O12P
Molecular Weight708.78 g/mol
Exact Mass708.33
IUPAC Name4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1.CCOP(C)(=O)OCC(C)(C)COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31O7P.C16H22O5/c1-8-25-28(7,23)26-14-20(5,6)13-24-17(21)15-9-11-16(12-10-15)18(22)27-19(2,3)4;1-11(2)21-15(19)13-7-5-12(6-8-13)14(18)20-10-16(3,4)9-17/h9-12H,8,13-14H2,1-7H3;5-8,11,17H,9-10H2,1-4H3
InChIKeyYLHWGKLEXWYLFQ-UHFFFAOYSA-N
XLogP7.13
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride
CID 160515642
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
propan-2-yl 4-ethylbenzoate
CID 583760
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
CID 134581727
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate (CID 90878088) is 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate is CC(C)OC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1.CCOP(C)(=O)OCC(C)(C)COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate?
The InChIKey is YLHWGKLEXWYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O7P.C16H22O5/c1-8-25-28(7,23)26-14-20(5,6)13-24-17(21)15-9-11-16(12-10-15)18(22)27-19(2,3)4;1-11(2)21-15(19)13-7-5-12(6-8-13)14(18)20-10-16(3,4)9-17/h9-12H,8,13-14H2,1-7H3;5-8,11,17H,9-10H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate has a molecular weight of 708.78 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 90878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).