CID 170745031

C7H13B — CID 170745031

IUPAC—
SMILES[B]C(=C)[C@@H](C)C(C)C
InChIInChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyGOEZATXVQJRBFG-LURJTMIESA-N
MW107.99 g/mol
LogP1.96
Rot. Bonds2

About CID 170745031

CID 170745031 (PubChem CID 170745031) has the molecular formula C7H13B and a molecular weight of 107.99 g/mol.

Molecular Properties

Compound NameCID 170745031
PubChem CID170745031
Molecular FormulaC7H13B
Molecular Weight107.99 g/mol
Exact Mass108.11
IUPAC Name—
SMILES[B]C(=C)[C@@H](C)C(C)C
InChIInChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyGOEZATXVQJRBFG-LURJTMIESA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.99
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 170745031?
The IUPAC name of CID 170745031 (CID 170745031) is not available.
What is the SMILES notation for CID 170745031?
The canonical SMILES for CID 170745031 is [B]C(=C)[C@@H](C)C(C)C.
What is the InChIKey of CID 170745031?
The InChIKey is GOEZATXVQJRBFG-LURJTMIESA-N. The full InChI is InChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of CID 170745031?
CID 170745031 has a molecular weight of 107.99 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170745031 is sourced from PubChem (CID 170745031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).