CID 172691644

C₇H₁₆CaO₂ — CID 172691644

About CID 172691644

CID 172691644 (PubChem CID 172691644) has the molecular formula C₇H₁₆CaO₂ and a molecular weight of 172.28 g/mol.

Molecular Properties

• Compound Name: CID 172691644
• PubChem CID: 172691644
• Molecular Formula: C₇H₁₆CaO₂
• Molecular Weight: 172.28 g/mol
• Exact Mass: 172.08
• IUPAC Name: —
• SMILES: CCCCCCC(O)O.[Ca]
• InChI: InChI=1S/C7H16O2.Ca/c1-2-3-4-5-6-7(8)9;/h7-9H,2-6H2,1H3
• InChIKey: BTJUCLAOTNNXTJ-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.28
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172691644?

The IUPAC name of CID 172691644 (CID 172691644) is not available.

What is the SMILES notation for CID 172691644?

The canonical SMILES for CID 172691644 is CCCCCCC(O)O.[Ca].

What is the InChIKey of CID 172691644?

The InChIKey is BTJUCLAOTNNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.Ca/c1-2-3-4-5-6-7(8)9;/h7-9H,2-6H2,1H3;.

What are the key properties of CID 172691644?

CID 172691644 has a molecular weight of 172.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172691644 is sourced from PubChem (CID 172691644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172691644 — identifiers, structure, computed properties (public domain)

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