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

C16H29NO4 — CID 91693814

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C16H29NO4/c1-4-5-6-7-8-9-13-20-15(18)10-11-16(19)21-14-12-17(2)3/h10-11H,4-9,12-14H2,1-3H3/b11-10+
InChIKeyYYMNQWHCPHUKDI-ZHACJKMWSA-N
MW299.41 g/mol
LogP2.55
Rot. Bonds12

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

4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate (PubChem CID 91693814) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
PubChem CID91693814
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C16H29NO4/c1-4-5-6-7-8-9-13-20-15(18)10-11-16(19)21-14-12-17(2)3/h10-11H,4-9,12-14H2,1-3H3/b11-10+
InChIKeyYYMNQWHCPHUKDI-ZHACJKMWSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.55
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'}

Analyze 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
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
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
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-octyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate (CID 91693814) is 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate?
The InChIKey is YYMNQWHCPHUKDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-5-6-7-8-9-13-20-15(18)10-11-16(19)21-14-12-17(2)3/h10-11H,4-9,12-14H2,1-3H3/b11-10+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate has a molecular weight of 299.41 g/mol, XLogP of 2.55, 12 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-octyl (E)-but-2-enedioate is sourced from PubChem (CID 91693814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).