methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate

C20H33BO6 — CID 168990684

IUPACmethyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\CC1OC(C)(C)OC1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO6/c1-18(2)19(3,4)27-21(26-18)14-13-16-15(24-20(5,6)25-16)11-9-8-10-12-17(22)23-7/h8-9,13-16H,10-12H2,1-7H3/b9-8-,14-13+
InChIKeyPDISGVKZEYLWLH-NRSBDZSJSA-N
MW380.29 g/mol
LogP3.59
Rot. Bonds7

About methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate

methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate (PubChem CID 168990684) has the molecular formula C20H33BO6 and a molecular weight of 380.29 g/mol. Its IUPAC name is methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate
PubChem CID168990684
Molecular FormulaC20H33BO6
Molecular Weight380.29 g/mol
Exact Mass380.24
IUPAC Namemethyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\CC1OC(C)(C)OC1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO6/c1-18(2)19(3,4)27-21(26-18)14-13-16-15(24-20(5,6)25-16)11-9-8-10-12-17(22)23-7/h8-9,13-16H,10-12H2,1-7H3/b9-8-,14-13+
InChIKeyPDISGVKZEYLWLH-NRSBDZSJSA-N
XLogP3.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate with MolForge

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Related Compounds

methyl (Z)-6-[5-[(1E,3E,7E,11Z)-9-hydroxytetradeca-1,3,7,11-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 155000483
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519429
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
ethyl (E)-3-[(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]prop-2-enoate
CID 53354882
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 10453670
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl (Z)-oct-4-enoate
CID 5352774
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid
CID 174052207
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl (Z)-oct-4-en-7-ynoate
CID 162411780

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate (CID 168990684) is methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate is COC(=O)CC/C=C\CC1OC(C)(C)OC1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate?
The InChIKey is PDISGVKZEYLWLH-NRSBDZSJSA-N. The full InChI is InChI=1S/C20H33BO6/c1-18(2)19(3,4)27-21(26-18)14-13-16-15(24-20(5,6)25-16)11-9-8-10-12-17(22)23-7/h8-9,13-16H,10-12H2,1-7H3/b9-8-,14-13+.
What are the key properties of methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate?
methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate has a molecular weight of 380.29 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate is sourced from PubChem (CID 168990684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).