Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid

C₉H₂₃O₇P — CID 170852533

About Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid

Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid (PubChem CID 170852533) has the molecular formula C₉H₂₃O₇P and a molecular weight of 274.25 g/mol. Its IUPAC name is butan-1-ol;2-methyloxirane;oxirane;phosphoric acid.

Molecular Properties

• Compound Name: Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid
• PubChem CID: 170852533
• Molecular Formula: C₉H₂₃O₇P
• Molecular Weight: 274.25 g/mol
• Exact Mass: 274.12
• IUPAC Name: butan-1-ol;2-methyloxirane;oxirane;phosphoric acid
• SMILES: C1CO1.CC1CO1.CCCCO.O=P(O)(O)O
• InChI: InChI=1S/C4H10O.C3H6O.C2H4O.H3O4P/c1-2-3-4-5;1-3-2-4-3;1-2-3-1;1-5(2,3)4/h5H,2-4H2,1H3;3H,2H2,1H3;1-2H2;(H3,1,2,3,4)
• InChIKey: PZIDGLNAEJOQRD-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 123.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.25
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid?

The IUPAC name of Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid (CID 170852533) is butan-1-ol;2-methyloxirane;oxirane;phosphoric acid.

What is the SMILES notation for Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid?

The canonical SMILES for Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid is C1CO1.CC1CO1.CCCCO.O=P(O)(O)O.

What is the InChIKey of Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid?

The InChIKey is PZIDGLNAEJOQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H6O.C2H4O.H3O4P/c1-2-3-4-5;1-3-2-4-3;1-2-3-1;1-5(2,3)4/h5H,2-4H2,1H3;3H,2H2,1H3;1-2H2;(H3,1,2,3,4).

What are the key properties of Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid?

Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid has a molecular weight of 274.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butan-1-ol;2-methyloxirane;oxirane;phosphoric acid is sourced from PubChem (CID 170852533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170852533 — identifiers, structure, computed properties (public domain)

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