4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate

C23H42O4 — CID 91698457

IUPAC4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-16,19-20H2,1-3H3/b18-17+
InChIKeyFCOGRBFZXCVTSL-ISLYRVAYSA-N
MW382.59 g/mol
LogP6.38
Rot. Bonds18

About 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate

4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate (PubChem CID 91698457) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
PubChem CID91698457
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-16,19-20H2,1-3H3/b18-17+
InChIKeyFCOGRBFZXCVTSL-ISLYRVAYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.38
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
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
diheptyl but-2-enedioate;ethene
CID 173308008

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate (CID 91698457) is 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate is CCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC(CC)CC.
What is the InChIKey of 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate?
The InChIKey is FCOGRBFZXCVTSL-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-16,19-20H2,1-3H3/b18-17+.
What are the key properties of 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate?
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate has a molecular weight of 382.59 g/mol, XLogP of 6.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate is sourced from PubChem (CID 91698457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).