Butane-1,3-diol;bis(2-methylprop-1-ene)

C₁₂H₂₆O₂ — CID 160551826

About Butane-1,3-diol;bis(2-methylprop-1-ene)

Butane-1,3-diol;bis(2-methylprop-1-ene) (PubChem CID 160551826) has the molecular formula C₁₂H₂₆O₂ and a molecular weight of 202.34 g/mol. Its IUPAC name is butane-1,3-diol;bis(2-methylprop-1-ene).

Molecular Properties

• Compound Name: Butane-1,3-diol;bis(2-methylprop-1-ene)
• PubChem CID: 160551826
• Molecular Formula: C₁₂H₂₆O₂
• Molecular Weight: 202.34 g/mol
• Exact Mass: 202.19
• IUPAC Name: butane-1,3-diol;bis(2-methylprop-1-ene)
• SMILES: C=C(C)C.C=C(C)C.CC(O)CCO
• InChI: InChI=1S/C4H10O2.2C4H8/c1-4(6)2-3-5;2*1-4(2)3/h4-6H,2-3H2,1H3;2*1H2,2-3H3
• InChIKey: QYEIOTXGHIBYKH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.34
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butane-1,3-diol;bis(2-methylprop-1-ene)?

The IUPAC name of Butane-1,3-diol;bis(2-methylprop-1-ene) (CID 160551826) is butane-1,3-diol;bis(2-methylprop-1-ene).

What is the SMILES notation for Butane-1,3-diol;bis(2-methylprop-1-ene)?

The canonical SMILES for Butane-1,3-diol;bis(2-methylprop-1-ene) is C=C(C)C.C=C(C)C.CC(O)CCO.

What is the InChIKey of Butane-1,3-diol;bis(2-methylprop-1-ene)?

The InChIKey is QYEIOTXGHIBYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C4H8/c1-4(6)2-3-5;2*1-4(2)3/h4-6H,2-3H2,1H3;2*1H2,2-3H3.

What are the key properties of Butane-1,3-diol;bis(2-methylprop-1-ene)?

Butane-1,3-diol;bis(2-methylprop-1-ene) has a molecular weight of 202.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Butane-1,3-diol;bis(2-methylprop-1-ene) is sourced from PubChem (CID 160551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160551826 — identifiers, structure, computed properties (public domain)

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