4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate

C20H36O4 — CID 91709992

IUPAC4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-17-23-19(21)15-16-20(22)24-18(5-2)6-3/h15-16,18H,4-14,17H2,1-3H3/b16-15+
InChIKeyZDGRZALPBFOQSA-FOCLMDBBSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds15

About 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate

4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91709992) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
PubChem CID91709992
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-17-23-19(21)15-16-20(22)24-18(5-2)6-3/h15-16,18H,4-14,17H2,1-3H3/b16-15+
InChIKeyZDGRZALPBFOQSA-FOCLMDBBSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-pentan-3-yl 1-O-undecyl (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

1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848

Frequently Asked Questions

What is the IUPAC name of 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate (CID 91709992) is 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)OC(CC)CC.
What is the InChIKey of 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is ZDGRZALPBFOQSA-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-17-23-19(21)15-16-20(22)24-18(5-2)6-3/h15-16,18H,4-14,17H2,1-3H3/b16-15+.
What are the key properties of 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate?
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91709992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).