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

C17H29BO3 — CID 134903370

IUPAC3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one
SMILESCC1(C)OB(CCCCCC2=CC(=O)CCC2)OC1(C)C
InChIInChI=1S/C17H29BO3/c1-16(2)17(3,4)21-18(20-16)12-7-5-6-9-14-10-8-11-15(19)13-14/h13H,5-12H2,1-4H3
InChIKeyQXBYBHXMGRAIAR-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.32
Rot. Bonds6

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

3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one (PubChem CID 134903370) has the molecular formula C17H29BO3 and a molecular weight of 292.23 g/mol. Its IUPAC name is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one
PubChem CID134903370
Molecular FormulaC17H29BO3
Molecular Weight292.23 g/mol
Exact Mass292.22
IUPAC Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one
SMILESCC1(C)OB(CCCCCC2=CC(=O)CCC2)OC1(C)C
InChIInChI=1S/C17H29BO3/c1-16(2)17(3,4)21-18(20-16)12-7-5-6-9-14-10-8-11-15(19)13-14/h13H,5-12H2,1-4H3
InChIKeyQXBYBHXMGRAIAR-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one (CID 134903370) is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one is CC1(C)OB(CCCCCC2=CC(=O)CCC2)OC1(C)C.
What is the InChIKey of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one?
The InChIKey is QXBYBHXMGRAIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO3/c1-16(2)17(3,4)21-18(20-16)12-7-5-6-9-14-10-8-11-15(19)13-14/h13H,5-12H2,1-4H3.
What are the key properties of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one?
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one has a molecular weight of 292.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134903370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).