dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate

C24H35BO6 — CID 101495363

IUPACdimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate
SMILESCCCC/C=C(\B1OC(C)(C)C(C)(C)O1)C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H35BO6/c1-8-9-11-16-18(25-30-23(2,3)24(4,5)31-25)19(17-14-12-10-13-15-17)20(21(26)28-6)22(27)29-7/h10,12-16,19-20H,8-9,11H2,1-7H3/b18-16-
InChIKeyMBXHFZWISVXTAI-VLGSPTGOSA-N
MW430.35 g/mol
LogP4.48
Rot. Bonds9

About dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate

dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate (PubChem CID 101495363) has the molecular formula C24H35BO6 and a molecular weight of 430.35 g/mol. Its IUPAC name is dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate
PubChem CID101495363
Molecular FormulaC24H35BO6
Molecular Weight430.35 g/mol
Exact Mass430.25
IUPAC Namedimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate
SMILESCCCC/C=C(\B1OC(C)(C)C(C)(C)O1)C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H35BO6/c1-8-9-11-16-18(25-30-23(2,3)24(4,5)31-25)19(17-14-12-10-13-15-17)20(21(26)28-6)22(27)29-7/h10,12-16,19-20H,8-9,11H2,1-7H3/b18-16-
InChIKeyMBXHFZWISVXTAI-VLGSPTGOSA-N
XLogP4.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
CID 102364792
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
methyl 2-phenylheptanoate
CID 143443478
methyl (E)-2-[benzyl(dimethyl)silyl]hept-2-enoate
CID 102362371
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2R,3R,4R)-4-fluoro-5-oxo-2,3-diphenylpentanoate
CID 164670038
(2S,3R)-3-methoxy-2-phenyl-1-trimethylsilyldecan-1-one
CID 101192098
4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate (CID 101495363) is dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate is CCCC/C=C(\B1OC(C)(C)C(C)(C)O1)C(c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate?
The InChIKey is MBXHFZWISVXTAI-VLGSPTGOSA-N. The full InChI is InChI=1S/C24H35BO6/c1-8-9-11-16-18(25-30-23(2,3)24(4,5)31-25)19(17-14-12-10-13-15-17)20(21(26)28-6)22(27)29-7/h10,12-16,19-20H,8-9,11H2,1-7H3/b18-16-.
What are the key properties of dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate?
dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate has a molecular weight of 430.35 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate is sourced from PubChem (CID 101495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).