4-O-decyl 1-O-heptyl (E)-but-2-enedioate

C21H38O4 — CID 91693346

IUPAC4-O-decyl 1-O-heptyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h16-17H,3-15,18-19H2,1-2H3/b17-16+
InChIKeyJIGMKPDMGRUCSV-WUKNDPDISA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

About 4-O-decyl 1-O-heptyl (E)-but-2-enedioate

4-O-decyl 1-O-heptyl (E)-but-2-enedioate (PubChem CID 91693346) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-O-decyl 1-O-heptyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-decyl 1-O-heptyl (E)-but-2-enedioate
PubChem CID91693346
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-O-decyl 1-O-heptyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h16-17H,3-15,18-19H2,1-2H3/b17-16+
InChIKeyJIGMKPDMGRUCSV-WUKNDPDISA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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'}

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Related Compounds

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
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
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
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048

Frequently Asked Questions

What is the IUPAC name of 4-O-decyl 1-O-heptyl (E)-but-2-enedioate?
The IUPAC name of 4-O-decyl 1-O-heptyl (E)-but-2-enedioate (CID 91693346) is 4-O-decyl 1-O-heptyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-decyl 1-O-heptyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-decyl 1-O-heptyl (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCC.
What is the InChIKey of 4-O-decyl 1-O-heptyl (E)-but-2-enedioate?
The InChIKey is JIGMKPDMGRUCSV-WUKNDPDISA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h16-17H,3-15,18-19H2,1-2H3/b17-16+.
What are the key properties of 4-O-decyl 1-O-heptyl (E)-but-2-enedioate?
4-O-decyl 1-O-heptyl (E)-but-2-enedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decyl 1-O-heptyl (E)-but-2-enedioate is sourced from PubChem (CID 91693346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).