CID 91566338

C9H17BO — CID 91566338

IUPAC—
SMILES[B]C(C)(C)CC(C)(C)CC=O
InChIInChI=1S/C9H17BO/c1-8(2,5-6-11)7-9(3,4)10/h6H,5,7H2,1-4H3
InChIKeyQCWPWRGDAOMGCT-UHFFFAOYSA-N
MW152.05 g/mol
LogP2.36
Rot. Bonds4

About CID 91566338

CID 91566338 (PubChem CID 91566338) has the molecular formula C9H17BO and a molecular weight of 152.05 g/mol.

Molecular Properties

Compound NameCID 91566338
PubChem CID91566338
Molecular FormulaC9H17BO
Molecular Weight152.05 g/mol
Exact Mass152.14
IUPAC Name—
SMILES[B]C(C)(C)CC(C)(C)CC=O
InChIInChI=1S/C9H17BO/c1-8(2,5-6-11)7-9(3,4)10/h6H,5,7H2,1-4H3
InChIKeyQCWPWRGDAOMGCT-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.05
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91566338?
The IUPAC name of CID 91566338 (CID 91566338) is not available.
What is the SMILES notation for CID 91566338?
The canonical SMILES for CID 91566338 is [B]C(C)(C)CC(C)(C)CC=O.
What is the InChIKey of CID 91566338?
The InChIKey is QCWPWRGDAOMGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO/c1-8(2,5-6-11)7-9(3,4)10/h6H,5,7H2,1-4H3.
What are the key properties of CID 91566338?
CID 91566338 has a molecular weight of 152.05 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91566338 is sourced from PubChem (CID 91566338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).