CID 89004721

C11H22BO2 — CID 89004721

IUPAC—
SMILESCC(C)(C)CC1CC[C@@H]([B]O)C(O)C1
InChIInChI=1S/C11H22BO2/c1-11(2,3)7-8-4-5-9(12-14)10(13)6-8/h8-10,13-14H,4-7H2,1-3H3/t8?,9-,10?/m1/s1
InChIKeyVTEWBCXMZLZIAS-HWOCKDDLSA-N
MW197.11 g/mol
LogP1.98
Rot. Bonds2

About CID 89004721

CID 89004721 (PubChem CID 89004721) has the molecular formula C11H22BO2 and a molecular weight of 197.11 g/mol.

Molecular Properties

Compound NameCID 89004721
PubChem CID89004721
Molecular FormulaC11H22BO2
Molecular Weight197.11 g/mol
Exact Mass197.17
IUPAC Name—
SMILESCC(C)(C)CC1CC[C@@H]([B]O)C(O)C1
InChIInChI=1S/C11H22BO2/c1-11(2,3)7-8-4-5-9(12-14)10(13)6-8/h8-10,13-14H,4-7H2,1-3H3/t8?,9-,10?/m1/s1
InChIKeyVTEWBCXMZLZIAS-HWOCKDDLSA-N
XLogP1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 89004721?
The IUPAC name of CID 89004721 (CID 89004721) is not available.
What is the SMILES notation for CID 89004721?
The canonical SMILES for CID 89004721 is CC(C)(C)CC1CC[C@@H]([B]O)C(O)C1.
What is the InChIKey of CID 89004721?
The InChIKey is VTEWBCXMZLZIAS-HWOCKDDLSA-N. The full InChI is InChI=1S/C11H22BO2/c1-11(2,3)7-8-4-5-9(12-14)10(13)6-8/h8-10,13-14H,4-7H2,1-3H3/t8?,9-,10?/m1/s1.
What are the key properties of CID 89004721?
CID 89004721 has a molecular weight of 197.11 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89004721 is sourced from PubChem (CID 89004721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).