2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]

C14H23BO2 — CID 605730

IUPAC2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]
SMILESCCB1OC2=C(CCCC2)C2(CCCCC2)O1
InChIInChI=1S/C14H23BO2/c1-2-15-16-13-9-5-4-8-12(13)14(17-15)10-6-3-7-11-14/h2-11H2,1H3
InChIKeyWJDSJDRIPBIFHQ-UHFFFAOYSA-N
MW234.15 g/mol
LogP4.07
Rot. Bonds1

About 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]

2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane] (PubChem CID 605730) has the molecular formula C14H23BO2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane].

Molecular Properties

Compound Name2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]
PubChem CID605730
Molecular FormulaC14H23BO2
Molecular Weight234.15 g/mol
Exact Mass234.18
IUPAC Name2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]
SMILESCCB1OC2=C(CCCC2)C2(CCCCC2)O1
InChIInChI=1S/C14H23BO2/c1-2-15-16-13-9-5-4-8-12(13)14(17-15)10-6-3-7-11-14/h2-11H2,1H3
InChIKeyWJDSJDRIPBIFHQ-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]?
The IUPAC name of 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane] (CID 605730) is 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane].
What is the SMILES notation for 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]?
The canonical SMILES for 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane] is CCB1OC2=C(CCCC2)C2(CCCCC2)O1.
What is the InChIKey of 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]?
The InChIKey is WJDSJDRIPBIFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO2/c1-2-15-16-13-9-5-4-8-12(13)14(17-15)10-6-3-7-11-14/h2-11H2,1H3.
What are the key properties of 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane]?
2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane] has a molecular weight of 234.15 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylspiro[5,6,7,8-tetrahydro-1,3,2-benzodioxaborinine-4,1'-cyclohexane] is sourced from PubChem (CID 605730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).