1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate

C14H23NO8 — CID 163700364

IUPAC1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate
SMILESC=NCOC(=O)/C=C/C(=O)OCCOCCOCCOCCO
InChIInChI=1S/C14H23NO8/c1-15-12-23-14(18)3-2-13(17)22-11-10-21-9-8-20-7-6-19-5-4-16/h2-3,16H,1,4-12H2/b3-2+
InChIKeyKALROVJCQJMJTJ-NSCUHMNNSA-N
MW333.34 g/mol
LogP-0.67
Rot. Bonds15

About 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate

1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate (PubChem CID 163700364) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate
PubChem CID163700364
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate
SMILESC=NCOC(=O)/C=C/C(=O)OCCOCCOCCOCCO
InChIInChI=1S/C14H23NO8/c1-15-12-23-14(18)3-2-13(17)22-11-10-21-9-8-20-7-6-19-5-4-16/h2-3,16H,1,4-12H2/b3-2+
InChIKeyKALROVJCQJMJTJ-NSCUHMNNSA-N
XLogP-0.67
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate (CID 163700364) is 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate is C=NCOC(=O)/C=C/C(=O)OCCOCCOCCOCCO.
What is the InChIKey of 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate?
The InChIKey is KALROVJCQJMJTJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H23NO8/c1-15-12-23-14(18)3-2-13(17)22-11-10-21-9-8-20-7-6-19-5-4-16/h2-3,16H,1,4-12H2/b3-2+.
What are the key properties of 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate?
1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate has a molecular weight of 333.34 g/mol, XLogP of -0.67, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] 4-O-[(methylideneamino)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 163700364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).