CID 91402031

C12H26BO2 — CID 91402031

IUPAC—
SMILESCCC(C)([B]OC(C)(C)C(C)(C)O)CC
InChIInChI=1S/C12H26BO2/c1-8-12(7,9-2)13-15-11(5,6)10(3,4)14/h14H,8-9H2,1-7H3
InChIKeyKBGPMCHPXBFKCI-UHFFFAOYSA-N
MW213.15 g/mol
LogP3.17
Rot. Bonds6

About CID 91402031

CID 91402031 (PubChem CID 91402031) has the molecular formula C12H26BO2 and a molecular weight of 213.15 g/mol.

Molecular Properties

Compound NameCID 91402031
PubChem CID91402031
Molecular FormulaC12H26BO2
Molecular Weight213.15 g/mol
Exact Mass213.20
IUPAC Name—
SMILESCCC(C)([B]OC(C)(C)C(C)(C)O)CC
InChIInChI=1S/C12H26BO2/c1-8-12(7,9-2)13-15-11(5,6)10(3,4)14/h14H,8-9H2,1-7H3
InChIKeyKBGPMCHPXBFKCI-UHFFFAOYSA-N
XLogP3.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 53.17
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 91402031?
The IUPAC name of CID 91402031 (CID 91402031) is not available.
What is the SMILES notation for CID 91402031?
The canonical SMILES for CID 91402031 is CCC(C)([B]OC(C)(C)C(C)(C)O)CC.
What is the InChIKey of CID 91402031?
The InChIKey is KBGPMCHPXBFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BO2/c1-8-12(7,9-2)13-15-11(5,6)10(3,4)14/h14H,8-9H2,1-7H3.
What are the key properties of CID 91402031?
CID 91402031 has a molecular weight of 213.15 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91402031 is sourced from PubChem (CID 91402031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).