1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone

C19H29BO4 — CID 166439773

IUPAC1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone
SMILESCCCC/C=C(\B1OC(C)(C)C(C)(C)O1)c1cc(C(C)=O)c(C)o1
InChIInChI=1S/C19H29BO4/c1-8-9-10-11-16(17-12-15(13(2)21)14(3)22-17)20-23-18(4,5)19(6,7)24-20/h11-12H,8-10H2,1-7H3/b16-11-
InChIKeyBJLIKJQNZKCRPY-WJDWOHSUSA-N
MW332.25 g/mol
LogP5.00
Rot. Bonds6

About 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone

1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone (PubChem CID 166439773) has the molecular formula C19H29BO4 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone
PubChem CID166439773
Molecular FormulaC19H29BO4
Molecular Weight332.25 g/mol
Exact Mass332.22
IUPAC Name1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone
SMILESCCCC/C=C(\B1OC(C)(C)C(C)(C)O1)c1cc(C(C)=O)c(C)o1
InChIInChI=1S/C19H29BO4/c1-8-9-10-11-16(17-12-15(13(2)21)14(3)22-17)20-23-18(4,5)19(6,7)24-20/h11-12H,8-10H2,1-7H3/b16-11-
InChIKeyBJLIKJQNZKCRPY-WJDWOHSUSA-N
XLogP5.00
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 55.00
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 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone (CID 166439773) is 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone is CCCC/C=C(\B1OC(C)(C)C(C)(C)O1)c1cc(C(C)=O)c(C)o1.
What is the InChIKey of 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone?
The InChIKey is BJLIKJQNZKCRPY-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H29BO4/c1-8-9-10-11-16(17-12-15(13(2)21)14(3)22-17)20-23-18(4,5)19(6,7)24-20/h11-12H,8-10H2,1-7H3/b16-11-.
What are the key properties of 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone?
1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone has a molecular weight of 332.25 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]furan-3-yl]ethanone is sourced from PubChem (CID 166439773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).