[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate

C17H31BO4 — CID 10859855

IUPAC[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate
SMILESCCCC/C=C(\CCCOC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO4/c1-7-8-9-11-15(12-10-13-20-14(2)19)18-21-16(3,4)17(5,6)22-18/h11H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyPCDACLZPZSIWPO-RVDMUPIBSA-N
MW310.24 g/mol
LogP4.08
Rot. Bonds8

About [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate

[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate (PubChem CID 10859855) has the molecular formula C17H31BO4 and a molecular weight of 310.24 g/mol. Its IUPAC name is [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate
PubChem CID10859855
Molecular FormulaC17H31BO4
Molecular Weight310.24 g/mol
Exact Mass310.23
IUPAC Name[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate
SMILESCCCC/C=C(\CCCOC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO4/c1-7-8-9-11-15(12-10-13-20-14(2)19)18-21-16(3,4)17(5,6)22-18/h11H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyPCDACLZPZSIWPO-RVDMUPIBSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate?
The IUPAC name of [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate (CID 10859855) is [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate.
What is the SMILES notation for [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate?
The canonical SMILES for [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate is CCCC/C=C(\CCCOC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate?
The InChIKey is PCDACLZPZSIWPO-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H31BO4/c1-7-8-9-11-15(12-10-13-20-14(2)19)18-21-16(3,4)17(5,6)22-18/h11H,7-10,12-13H2,1-6H3/b15-11+.
What are the key properties of [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate?
[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate has a molecular weight of 310.24 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-4-enyl] acetate is sourced from PubChem (CID 10859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).