butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol

C17H36O10 — CID 161461664

About butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol

butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol (PubChem CID 161461664) has the molecular formula C17H36O10 and a molecular weight of 400.47 g/mol. Its IUPAC name is butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol.

Molecular Properties

• Compound Name: butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol
• PubChem CID: 161461664
• Molecular Formula: C17H36O10
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.23
• IUPAC Name: butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol
• SMILES: CC(O)COCCO.CCCCC(O)COCCO.O=C(O)CCC(=O)O
• InChI: InChI=1S/C8H18O3.C5H12O3.C4H6O4/c1-2-3-4-8(10)7-11-6-5-9;1-5(7)4-8-3-2-6;5-3(6)1-2-4(7)8/h8-10H,2-7H2,1H3;5-7H,2-4H2,1H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: WBWYLSXQVJRQJD-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol?

The IUPAC name of butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol (CID 161461664) is butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol.

What is the SMILES notation for butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol?

The canonical SMILES for butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol is CC(O)COCCO.CCCCC(O)COCCO.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol?

The InChIKey is WBWYLSXQVJRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.C5H12O3.C4H6O4/c1-2-3-4-8(10)7-11-6-5-9;1-5(7)4-8-3-2-6;5-3(6)1-2-4(7)8/h8-10H,2-7H2,1H3;5-7H,2-4H2,1H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol?

butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol has a molecular weight of 400.47 g/mol, XLogP of -0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol is sourced from PubChem (CID 161461664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).