2-hept-1-ynyl-1,3,2-dioxaborinane

C10H17BO2 — CID 86180314

IUPAC2-hept-1-ynyl-1,3,2-dioxaborinane
SMILESCCCCCC#CB1OCCCO1
InChIInChI=1S/C10H17BO2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h2-5,7,9-10H2,1H3
InChIKeyOXTADTABMPQMPE-UHFFFAOYSA-N
MW180.06 g/mol
LogP2.03
Rot. Bonds3

About 2-hept-1-ynyl-1,3,2-dioxaborinane

2-hept-1-ynyl-1,3,2-dioxaborinane (PubChem CID 86180314) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 2-hept-1-ynyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-hept-1-ynyl-1,3,2-dioxaborinane
PubChem CID86180314
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name2-hept-1-ynyl-1,3,2-dioxaborinane
SMILESCCCCCC#CB1OCCCO1
InChIInChI=1S/C10H17BO2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h2-5,7,9-10H2,1H3
InChIKeyOXTADTABMPQMPE-UHFFFAOYSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 52.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-1,3,2-dioxaborinane?
The IUPAC name of 2-hept-1-ynyl-1,3,2-dioxaborinane (CID 86180314) is 2-hept-1-ynyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-hept-1-ynyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-hept-1-ynyl-1,3,2-dioxaborinane is CCCCCC#CB1OCCCO1.
What is the InChIKey of 2-hept-1-ynyl-1,3,2-dioxaborinane?
The InChIKey is OXTADTABMPQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h2-5,7,9-10H2,1H3.
What are the key properties of 2-hept-1-ynyl-1,3,2-dioxaborinane?
2-hept-1-ynyl-1,3,2-dioxaborinane has a molecular weight of 180.06 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-1,3,2-dioxaborinane is sourced from PubChem (CID 86180314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).