4-O-hexyl 1-O-pentyl (E)-but-2-enedioate

C15H26O4 — CID 91709768

IUPAC4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C15H26O4/c1-3-5-7-9-13-19-15(17)11-10-14(16)18-12-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3/b11-10+
InChIKeyXMHPHXIDKITKRQ-ZHACJKMWSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds11

About 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate (PubChem CID 91709768) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
PubChem CID91709768
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C15H26O4/c1-3-5-7-9-13-19-15(17)11-10-14(16)18-12-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3/b11-10+
InChIKeyXMHPHXIDKITKRQ-ZHACJKMWSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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-hexyl 1-O-pentyl (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

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
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
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442

Frequently Asked Questions

What is the IUPAC name of 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate (CID 91709768) is 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)OCCCCC.
What is the InChIKey of 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate?
The InChIKey is XMHPHXIDKITKRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-7-9-13-19-15(17)11-10-14(16)18-12-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3/b11-10+.
What are the key properties of 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate?
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hexyl 1-O-pentyl (E)-but-2-enedioate is sourced from PubChem (CID 91709768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).