4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate

C14H25NO4 — CID 91693812

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-11-18-13(16)8-9-14(17)19-12-10-15(2)3/h8-9H,4-7,10-12H2,1-3H3/b9-8+
InChIKeySXEQUQOJXXJSLG-CMDGGOBGSA-N
MW271.36 g/mol
LogP1.77
Rot. Bonds10

About 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate

4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate (PubChem CID 91693812) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
PubChem CID91693812
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-11-18-13(16)8-9-14(17)19-12-10-15(2)3/h8-9H,4-7,10-12H2,1-3H3/b9-8+
InChIKeySXEQUQOJXXJSLG-CMDGGOBGSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
CID 91698954

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate (CID 91693812) is 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate?
The InChIKey is SXEQUQOJXXJSLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-5-6-7-11-18-13(16)8-9-14(17)19-12-10-15(2)3/h8-9H,4-7,10-12H2,1-3H3/b9-8+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate has a molecular weight of 271.36 g/mol, XLogP of 1.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate is sourced from PubChem (CID 91693812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).