1-O-dodecyl 4-O-octylsilyl but-2-enedioate

C24H46O4Si — CID 173067006

IUPAC1-O-dodecyl 4-O-octylsilyl but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)C=CC(=O)O[SiH2]CCCCCCCC
InChIInChI=1S/C24H46O4Si/c1-3-5-7-9-11-12-13-14-15-17-21-27-23(25)19-20-24(26)28-29-22-18-16-10-8-6-4-2/h19-20H,3-18,21-22,29H2,1-2H3
InChIKeyLAKCEXASKIKBKI-UHFFFAOYSA-N
MW426.71 g/mol
LogP6.41
Rot. Bonds21

About 1-O-dodecyl 4-O-octylsilyl but-2-enedioate

1-O-dodecyl 4-O-octylsilyl but-2-enedioate (PubChem CID 173067006) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-octylsilyl but-2-enedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-octylsilyl but-2-enedioate
PubChem CID173067006
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name1-O-dodecyl 4-O-octylsilyl but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)C=CC(=O)O[SiH2]CCCCCCCC
InChIInChI=1S/C24H46O4Si/c1-3-5-7-9-11-12-13-14-15-17-21-27-23(25)19-20-24(26)28-29-22-18-16-10-8-6-4-2/h19-20H,3-18,21-22,29H2,1-2H3
InChIKeyLAKCEXASKIKBKI-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-octylsilyl but-2-enedioate?
The IUPAC name of 1-O-dodecyl 4-O-octylsilyl but-2-enedioate (CID 173067006) is 1-O-dodecyl 4-O-octylsilyl but-2-enedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-octylsilyl but-2-enedioate?
The canonical SMILES for 1-O-dodecyl 4-O-octylsilyl but-2-enedioate is CCCCCCCCCCCCOC(=O)C=CC(=O)O[SiH2]CCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-octylsilyl but-2-enedioate?
The InChIKey is LAKCEXASKIKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-3-5-7-9-11-12-13-14-15-17-21-27-23(25)19-20-24(26)28-29-22-18-16-10-8-6-4-2/h19-20H,3-18,21-22,29H2,1-2H3.
What are the key properties of 1-O-dodecyl 4-O-octylsilyl but-2-enedioate?
1-O-dodecyl 4-O-octylsilyl but-2-enedioate has a molecular weight of 426.71 g/mol, XLogP of 6.41, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-octylsilyl but-2-enedioate is sourced from PubChem (CID 173067006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).