CID 100951495

C8H17O3 — CID 100951495

About CID 100951495

CID 100951495 (PubChem CID 100951495) has the molecular formula C8H17O3 and a molecular weight of 161.22 g/mol.

Molecular Properties

• Compound Name: CID 100951495
• PubChem CID: 100951495
• Molecular Formula: C8H17O3
• Molecular Weight: 161.22 g/mol
• Exact Mass: 161.12
• IUPAC Name: —
• SMILES: [CH2]CCOCCOCCOC
• InChI: InChI=1S/C8H17O3/c1-3-4-10-7-8-11-6-5-9-2/h1,3-8H2,2H3
• InChIKey: BYWYIWQSMKXBKQ-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	161.22
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 100951495?

The IUPAC name of CID 100951495 (CID 100951495) is not available.

What is the SMILES notation for CID 100951495?

The canonical SMILES for CID 100951495 is [CH2]CCOCCOCCOC.

What is the InChIKey of CID 100951495?

The InChIKey is BYWYIWQSMKXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3/c1-3-4-10-7-8-11-6-5-9-2/h1,3-8H2,2H3.

What are the key properties of CID 100951495?

CID 100951495 has a molecular weight of 161.22 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 100951495 is sourced from PubChem (CID 100951495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).