1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone

C12H19BO4 — CID 134890675

IUPAC1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone
SMILESCCCC/C=C/B1O[C@@H](C(C)=O)[C@H](C(C)=O)O1
InChIInChI=1S/C12H19BO4/c1-4-5-6-7-8-13-16-11(9(2)14)12(17-13)10(3)15/h7-8,11-12H,4-6H2,1-3H3/b8-7+/t11-,12-/m0/s1
InChIKeyYQJVAASJQZLHDQ-BRQSLIGTSA-N
MW238.09 g/mol
LogP1.72
Rot. Bonds6

About 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone

1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone (PubChem CID 134890675) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone
PubChem CID134890675
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone
SMILESCCCC/C=C/B1O[C@@H](C(C)=O)[C@H](C(C)=O)O1
InChIInChI=1S/C12H19BO4/c1-4-5-6-7-8-13-16-11(9(2)14)12(17-13)10(3)15/h7-8,11-12H,4-6H2,1-3H3/b8-7+/t11-,12-/m0/s1
InChIKeyYQJVAASJQZLHDQ-BRQSLIGTSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.72
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'}

Analyze 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone with MolForge

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Related Compounds

methane;oct-3-en-2-one
CID 175702789
dec-5-en-2-one
CID 71363330
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
2-[(Z)-dodec-1-enyl]-1,3,2-dioxaborolane
CID 10082894
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
dodec-7-en-2-one
CID 123882998
hept-3-en-2-one;oct-3-en-2-one
CID 159843047
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
hept-2-enoyl fluoride
CID 162347019
acetic acid;(E)-tetradec-7-ene
CID 174697247
dialuminum;non-3-en-2-one;tris(oxygen(2-))
CID 158998324

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone?
The IUPAC name of 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone (CID 134890675) is 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone is CCCC/C=C/B1O[C@@H](C(C)=O)[C@H](C(C)=O)O1.
What is the InChIKey of 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone?
The InChIKey is YQJVAASJQZLHDQ-BRQSLIGTSA-N. The full InChI is InChI=1S/C12H19BO4/c1-4-5-6-7-8-13-16-11(9(2)14)12(17-13)10(3)15/h7-8,11-12H,4-6H2,1-3H3/b8-7+/t11-,12-/m0/s1.
What are the key properties of 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone?
1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone has a molecular weight of 238.09 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone is sourced from PubChem (CID 134890675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).