[4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate

C27H45NO12 — CID 91325660

About [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate

[4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate (PubChem CID 91325660) has the molecular formula C27H45NO12 and a molecular weight of 575.65 g/mol. Its IUPAC name is [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate
• PubChem CID: 91325660
• Molecular Formula: C27H45NO12
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.29
• IUPAC Name: [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate
• SMILES: C=CC(=O)OCCOCCOCCN(CCOCCOCCOC(=O)C=C)CCOCC(O)CCOC(=O)C=C
• InChI: InChI=1S/C27H45NO12/c1-4-25(30)38-11-7-24(29)23-37-14-10-28(8-12-33-15-17-35-19-21-39-26(31)5-2)9-13-34-16-18-36-20-22-40-27(32)6-3/h4-6,24,29H,1-3,7-23H2
• InChIKey: MDANSOORUUPUDX-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 148.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate?

The IUPAC name of [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate (CID 91325660) is [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate.

What is the SMILES notation for [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate?

The canonical SMILES for [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate is C=CC(=O)OCCOCCOCCN(CCOCCOCCOC(=O)C=C)CCOCC(O)CCOC(=O)C=C.

What is the InChIKey of [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate?

The InChIKey is MDANSOORUUPUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO12/c1-4-25(30)38-11-7-24(29)23-37-14-10-28(8-12-33-15-17-35-19-21-39-26(31)5-2)9-13-34-16-18-36-20-22-40-27(32)6-3/h4-6,24,29H,1-3,7-23H2.

What are the key properties of [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate?

[4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate has a molecular weight of 575.65 g/mol, XLogP of 0.31, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate is sourced from PubChem (CID 91325660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).