CID 59297491

C9H17BO — CID 59297491

IUPAC—
SMILES[B][C@H]1C[C@@H](C)C(CC)(CC)O1
InChIInChI=1S/C9H17BO/c1-4-9(5-2)7(3)6-8(10)11-9/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyPHSXKCUHAARQRU-HTQZYQBOSA-N
MW152.05 g/mol
LogP2.10
Rot. Bonds2

About CID 59297491

CID 59297491 (PubChem CID 59297491) has the molecular formula C9H17BO and a molecular weight of 152.05 g/mol.

Molecular Properties

Compound NameCID 59297491
PubChem CID59297491
Molecular FormulaC9H17BO
Molecular Weight152.05 g/mol
Exact Mass152.14
IUPAC Name—
SMILES[B][C@H]1C[C@@H](C)C(CC)(CC)O1
InChIInChI=1S/C9H17BO/c1-4-9(5-2)7(3)6-8(10)11-9/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyPHSXKCUHAARQRU-HTQZYQBOSA-N
XLogP2.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.05
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 59297491?
The IUPAC name of CID 59297491 (CID 59297491) is not available.
What is the SMILES notation for CID 59297491?
The canonical SMILES for CID 59297491 is [B][C@H]1C[C@@H](C)C(CC)(CC)O1.
What is the InChIKey of CID 59297491?
The InChIKey is PHSXKCUHAARQRU-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17BO/c1-4-9(5-2)7(3)6-8(10)11-9/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of CID 59297491?
CID 59297491 has a molecular weight of 152.05 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59297491 is sourced from PubChem (CID 59297491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).