CID 66635800

C13H27B2O4 — CID 66635800

IUPAC—
SMILESCOC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27B2O4/c1-10(2,16-9)11(3,4)17-14-15-18-12(5,6)13(7,8)19-15/h1-9H3
InChIKeyXZNZVWYINUCXPP-UHFFFAOYSA-N
MW268.98 g/mol
LogP2.41
Rot. Bonds5

About CID 66635800

CID 66635800 (PubChem CID 66635800) has the molecular formula C13H27B2O4 and a molecular weight of 268.98 g/mol.

Molecular Properties

Compound NameCID 66635800
PubChem CID66635800
Molecular FormulaC13H27B2O4
Molecular Weight268.98 g/mol
Exact Mass269.21
IUPAC Name—
SMILESCOC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27B2O4/c1-10(2,16-9)11(3,4)17-14-15-18-12(5,6)13(7,8)19-15/h1-9H3
InChIKeyXZNZVWYINUCXPP-UHFFFAOYSA-N
XLogP2.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.98
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 66635800?
The IUPAC name of CID 66635800 (CID 66635800) is not available.
What is the SMILES notation for CID 66635800?
The canonical SMILES for CID 66635800 is COC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 66635800?
The InChIKey is XZNZVWYINUCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27B2O4/c1-10(2,16-9)11(3,4)17-14-15-18-12(5,6)13(7,8)19-15/h1-9H3.
What are the key properties of CID 66635800?
CID 66635800 has a molecular weight of 268.98 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66635800 is sourced from PubChem (CID 66635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).