tricyclohexen-1-yl borate

C18H27BO3 — CID 154181785

IUPACtricyclohexen-1-yl borate
SMILESC1=C(OB(OC2=CCCCC2)OC2=CCCCC2)CCCC1
InChIInChI=1S/C18H27BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h10,12,14H,1-9,11,13,15H2
InChIKeyBPUAYLOJFNYFRP-UHFFFAOYSA-N
MW302.22 g/mol
LogP5.39
Rot. Bonds6

About tricyclohexen-1-yl borate

tricyclohexen-1-yl borate (PubChem CID 154181785) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is tricyclohexen-1-yl borate.

Molecular Properties

Compound Nametricyclohexen-1-yl borate
PubChem CID154181785
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Nametricyclohexen-1-yl borate
SMILESC1=C(OB(OC2=CCCCC2)OC2=CCCCC2)CCCC1
InChIInChI=1S/C18H27BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h10,12,14H,1-9,11,13,15H2
InChIKeyBPUAYLOJFNYFRP-UHFFFAOYSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.22
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricyclohexen-1-yl borate?
The IUPAC name of tricyclohexen-1-yl borate (CID 154181785) is tricyclohexen-1-yl borate.
What is the SMILES notation for tricyclohexen-1-yl borate?
The canonical SMILES for tricyclohexen-1-yl borate is C1=C(OB(OC2=CCCCC2)OC2=CCCCC2)CCCC1.
What is the InChIKey of tricyclohexen-1-yl borate?
The InChIKey is BPUAYLOJFNYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h10,12,14H,1-9,11,13,15H2.
What are the key properties of tricyclohexen-1-yl borate?
tricyclohexen-1-yl borate has a molecular weight of 302.22 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexen-1-yl borate is sourced from PubChem (CID 154181785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).