[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate

C17H31BO4 — CID 53304621

IUPAC[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO4/c1-15(2,3)14(19)20-13-11-9-8-10-12-18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11,13H2,1-7H3/b12-10+
InChIKeyLKYKEONIHVQXMA-ZRDIBKRKSA-N
MW310.24 g/mol
LogP3.93
Rot. Bonds6

About [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate

[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 53304621) has the molecular formula C17H31BO4 and a molecular weight of 310.24 g/mol. Its IUPAC name is [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
PubChem CID53304621
Molecular FormulaC17H31BO4
Molecular Weight310.24 g/mol
Exact Mass310.23
IUPAC Name[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO4/c1-15(2,3)14(19)20-13-11-9-8-10-12-18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11,13H2,1-7H3/b12-10+
InChIKeyLKYKEONIHVQXMA-ZRDIBKRKSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
CID 155738497
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
2-[(E)-5-chloropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11128132
heptadecyl 2,2-dimethylpropanoate
CID 568514
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340
methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 123614658
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate
CID 175221498
sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride
CID 167595686

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate (CID 53304621) is [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCC/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is LKYKEONIHVQXMA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H31BO4/c1-15(2,3)14(19)20-13-11-9-8-10-12-18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11,13H2,1-7H3/b12-10+.
What are the key properties of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate?
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 310.24 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53304621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).