CID 91353028

C13H22B — CID 91353028

IUPAC—
SMILESC=CC[B]C1C[C@@H]2C[C@H](C1C)C2(C)C
InChIInChI=1S/C13H22B/c1-5-6-14-12-8-10-7-11(9(12)2)13(10,3)4/h5,9-12H,1,6-8H2,2-4H3/t9?,10-,11+,12?/m0/s1
InChIKeyCRQIXXRUKCVQOK-LVFLEHKBSA-N
MW189.13 g/mol
LogP3.79
Rot. Bonds3

About CID 91353028

CID 91353028 (PubChem CID 91353028) has the molecular formula C13H22B and a molecular weight of 189.13 g/mol.

Molecular Properties

Compound NameCID 91353028
PubChem CID91353028
Molecular FormulaC13H22B
Molecular Weight189.13 g/mol
Exact Mass189.18
IUPAC Name—
SMILESC=CC[B]C1C[C@@H]2C[C@H](C1C)C2(C)C
InChIInChI=1S/C13H22B/c1-5-6-14-12-8-10-7-11(9(12)2)13(10,3)4/h5,9-12H,1,6-8H2,2-4H3/t9?,10-,11+,12?/m0/s1
InChIKeyCRQIXXRUKCVQOK-LVFLEHKBSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91353028?
The IUPAC name of CID 91353028 (CID 91353028) is not available.
What is the SMILES notation for CID 91353028?
The canonical SMILES for CID 91353028 is C=CC[B]C1C[C@@H]2C[C@H](C1C)C2(C)C.
What is the InChIKey of CID 91353028?
The InChIKey is CRQIXXRUKCVQOK-LVFLEHKBSA-N. The full InChI is InChI=1S/C13H22B/c1-5-6-14-12-8-10-7-11(9(12)2)13(10,3)4/h5,9-12H,1,6-8H2,2-4H3/t9?,10-,11+,12?/m0/s1.
What are the key properties of CID 91353028?
CID 91353028 has a molecular weight of 189.13 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91353028 is sourced from PubChem (CID 91353028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).