2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane

C10H17BO2 — CID 57302648

IUPAC2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane
SMILESC=CC=CCCC(C)B1OCCO1
InChIInChI=1S/C10H17BO2/c1-3-4-5-6-7-10(2)11-12-8-9-13-11/h3-5,10H,1,6-9H2,2H3
InChIKeyAPPPDLXIXVCHOX-UHFFFAOYSA-N
MW180.06 g/mol
LogP2.43
Rot. Bonds5

About 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane

2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane (PubChem CID 57302648) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane
PubChem CID57302648
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane
SMILESC=CC=CCCC(C)B1OCCO1
InChIInChI=1S/C10H17BO2/c1-3-4-5-6-7-10(2)11-12-8-9-13-11/h3-5,10H,1,6-9H2,2H3
InChIKeyAPPPDLXIXVCHOX-UHFFFAOYSA-N
XLogP2.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane (CID 57302648) is 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane is C=CC=CCCC(C)B1OCCO1.
What is the InChIKey of 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane?
The InChIKey is APPPDLXIXVCHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO2/c1-3-4-5-6-7-10(2)11-12-8-9-13-11/h3-5,10H,1,6-9H2,2H3.
What are the key properties of 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane?
2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane has a molecular weight of 180.06 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octa-5,7-dien-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 57302648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).