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

C13H25BO2 — CID 15181925

IUPAC2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO2/c1-6-7-8-9-10-11-14-15-12(2,3)13(4,5)16-14/h10-11H,6-9H2,1-5H3/b11-10+
InChIKeyXHEDFAYNMNXKGM-ZHACJKMWSA-N
MW224.15 g/mol
LogP3.75
Rot. Bonds5

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

2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15181925) has the molecular formula C13H25BO2 and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID15181925
Molecular FormulaC13H25BO2
Molecular Weight224.15 g/mol
Exact Mass224.19
IUPAC Name2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO2/c1-6-7-8-9-10-11-14-15-12(2,3)13(4,5)16-14/h10-11H,6-9H2,1-5H3/b11-10+
InChIKeyXHEDFAYNMNXKGM-ZHACJKMWSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15181925) is 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XHEDFAYNMNXKGM-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H25BO2/c1-6-7-8-9-10-11-14-15-12(2,3)13(4,5)16-14/h10-11H,6-9H2,1-5H3/b11-10+.
What are the key properties of 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 224.15 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15181925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).