2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H39BO3 — CID 144994429

IUPAC2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC(C)OC(/C=C/B1OC(C)(C)C(C)(C)O1)CCCC
InChIInChI=1S/C20H39BO3/c1-8-10-12-13-17(3)22-18(14-11-9-2)15-16-21-23-19(4,5)20(6,7)24-21/h15-18H,8-14H2,1-7H3/b16-15+
InChIKeyGGPCSONEFDUVCQ-FOCLMDBBSA-N
MW338.34 g/mol
LogP5.72
Rot. Bonds11

About 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144994429) has the molecular formula C20H39BO3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144994429
Molecular FormulaC20H39BO3
Molecular Weight338.34 g/mol
Exact Mass338.30
IUPAC Name2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC(C)OC(/C=C/B1OC(C)(C)C(C)(C)O1)CCCC
InChIInChI=1S/C20H39BO3/c1-8-10-12-13-17(3)22-18(14-11-9-2)15-16-21-23-19(4,5)20(6,7)24-21/h15-18H,8-14H2,1-7H3/b16-15+
InChIKeyGGPCSONEFDUVCQ-FOCLMDBBSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 55.72
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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Related Compounds

4,4,5,5-tetramethyl-2-(3-methylpent-1-enyl)-1,3,2-dioxaborolane
CID 85151128
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
CID 174052210
2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90226053
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
CID 168934245
2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123374301
4,4,5,5-tetramethyl-2-[(2R)-octan-2-yl]-1,3,2-dioxaborolane
CID 102188713
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
trimethyl-[(E,1R,4S)-1-nonyl-4-trimethylsilyloxyundec-2-enoxy]silane
CID 10027087
trimethyl-[(E,6S,9R)-9-trimethylsilyloxyoctadec-7-en-6-yl]oxysilane
CID 10025621
2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101160797

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144994429) is 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCC(C)OC(/C=C/B1OC(C)(C)C(C)(C)O1)CCCC.
What is the InChIKey of 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GGPCSONEFDUVCQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H39BO3/c1-8-10-12-13-17(3)22-18(14-11-9-2)15-16-21-23-19(4,5)20(6,7)24-21/h15-18H,8-14H2,1-7H3/b16-15+.
What are the key properties of 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.34 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144994429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).