[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate

C17H29BO6 — CID 101350025

IUPAC[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(/COC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H29BO6/c1-13(19)21-11-9-7-8-10-15(12-22-14(2)20)18-23-16(3,4)17(5,6)24-18/h10H,7-9,11-12H2,1-6H3/b15-10-
InChIKeyPDCCMTNFRAKDBP-GDNBJRDFSA-N
MW340.23 g/mol
LogP2.84
Rot. Bonds8

About [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate

[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate (PubChem CID 101350025) has the molecular formula C17H29BO6 and a molecular weight of 340.23 g/mol. Its IUPAC name is [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
PubChem CID101350025
Molecular FormulaC17H29BO6
Molecular Weight340.23 g/mol
Exact Mass340.21
IUPAC Name[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(/COC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H29BO6/c1-13(19)21-11-9-7-8-10-15(12-22-14(2)20)18-23-16(3,4)17(5,6)24-18/h10H,7-9,11-12H2,1-6H3/b15-10-
InChIKeyPDCCMTNFRAKDBP-GDNBJRDFSA-N
XLogP2.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The IUPAC name of [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate (CID 101350025) is [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate.
What is the SMILES notation for [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The canonical SMILES for [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate is CC(=O)OCCCC/C=C(/COC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The InChIKey is PDCCMTNFRAKDBP-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H29BO6/c1-13(19)21-11-9-7-8-10-15(12-22-14(2)20)18-23-16(3,4)17(5,6)24-18/h10H,7-9,11-12H2,1-6H3/b15-10-.
What are the key properties of [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
[(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate has a molecular weight of 340.23 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-acetyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate is sourced from PubChem (CID 101350025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).