bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)

C22H46O13 — CID 158001200

About bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)

bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid) (PubChem CID 158001200) has the molecular formula C22H46O13 and a molecular weight of 518.60 g/mol. Its IUPAC name is bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid).

Molecular Properties

• Compound Name: bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)
• PubChem CID: 158001200
• Molecular Formula: C22H46O13
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.29
• IUPAC Name: bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.CCCC(O)O.CCCC(O)O.OCCOCCOCCOCCO
• InChI: InChI=1S/C8H18O5.2C4H10O2.2C3H4O2/c9-1-3-11-5-7-13-8-6-12-4-2-10;2*1-2-3-4(5)6;2*1-2-3(4)5/h9-10H,1-8H2;2*4-6H,2-3H2,1H3;2*2H,1H2,(H,4,5)
• InChIKey: FDTIMSGAKHKBEC-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)?

The IUPAC name of bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid) (CID 158001200) is bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid).

What is the SMILES notation for bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)?

The canonical SMILES for bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCCC(O)O.CCCC(O)O.OCCOCCOCCOCCO.

What is the InChIKey of bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)?

The InChIKey is FDTIMSGAKHKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5.2C4H10O2.2C3H4O2/c9-1-3-11-5-7-13-8-6-12-4-2-10;2*1-2-3-4(5)6;2*1-2-3(4)5/h9-10H,1-8H2;2*4-6H,2-3H2,1H3;2*2H,1H2,(H,4,5).

What are the key properties of bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)?

bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid) has a molecular weight of 518.60 g/mol, XLogP of -0.27, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid) is sourced from PubChem (CID 158001200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).