CID 170778351

C13H24BO2 — CID 170778351

IUPAC—
SMILESCC1=C([B]OC(C)(C)C(C)(C)O)CCCC1
InChIInChI=1S/C13H24BO2/c1-10-8-6-7-9-11(10)14-16-13(4,5)12(2,3)15/h15H,6-9H2,1-5H3
InChIKeyISPALNJUJLHWFE-UHFFFAOYSA-N
MW223.14 g/mol
LogP3.02
Rot. Bonds4

About CID 170778351

CID 170778351 (PubChem CID 170778351) has the molecular formula C13H24BO2 and a molecular weight of 223.14 g/mol.

Molecular Properties

Compound NameCID 170778351
PubChem CID170778351
Molecular FormulaC13H24BO2
Molecular Weight223.14 g/mol
Exact Mass223.19
IUPAC Name—
SMILESCC1=C([B]OC(C)(C)C(C)(C)O)CCCC1
InChIInChI=1S/C13H24BO2/c1-10-8-6-7-9-11(10)14-16-13(4,5)12(2,3)15/h15H,6-9H2,1-5H3
InChIKeyISPALNJUJLHWFE-UHFFFAOYSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 CID 170778351?
The IUPAC name of CID 170778351 (CID 170778351) is not available.
What is the SMILES notation for CID 170778351?
The canonical SMILES for CID 170778351 is CC1=C([B]OC(C)(C)C(C)(C)O)CCCC1.
What is the InChIKey of CID 170778351?
The InChIKey is ISPALNJUJLHWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BO2/c1-10-8-6-7-9-11(10)14-16-13(4,5)12(2,3)15/h15H,6-9H2,1-5H3.
What are the key properties of CID 170778351?
CID 170778351 has a molecular weight of 223.14 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170778351 is sourced from PubChem (CID 170778351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).