[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate

C16H27BO4 — CID 175145575

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
SMILESCCCC(=O)OC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H27BO4/c1-6-7-14(18)19-13-10-8-12(9-11-13)17-20-15(2,3)16(4,5)21-17/h8,13H,6-7,9-11H2,1-5H3
InChIKeyPEKZKVQGOIRNPV-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.44
Rot. Bonds4

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate (PubChem CID 175145575) has the molecular formula C16H27BO4 and a molecular weight of 294.20 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
PubChem CID175145575
Molecular FormulaC16H27BO4
Molecular Weight294.20 g/mol
Exact Mass294.20
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
SMILESCCCC(=O)OC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H27BO4/c1-6-7-14(18)19-13-10-8-12(9-11-13)17-20-15(2,3)16(4,5)21-17/h8,13H,6-7,9-11H2,1-5H3
InChIKeyPEKZKVQGOIRNPV-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate (CID 175145575) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate is CCCC(=O)OC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate?
The InChIKey is PEKZKVQGOIRNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO4/c1-6-7-14(18)19-13-10-8-12(9-11-13)17-20-15(2,3)16(4,5)21-17/h8,13H,6-7,9-11H2,1-5H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate has a molecular weight of 294.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate is sourced from PubChem (CID 175145575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).