1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate

C31H62N2O8Si — CID 176610353

IUPAC1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(NC(=O)NCCC[Si](OC)(OC)OC)C(=O)OCC
InChIInChI=1S/C31H62N2O8Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-29(34)27-28(30(35)40-7-2)33-31(36)32-24-23-26-42(37-3,38-4)39-5/h28H,6-27H2,1-5H3,(H2,32,33,36)
InChIKeyPACOYSBAJCFOCA-UHFFFAOYSA-N
MW618.93 g/mol
LogP6.68
Rot. Bonds29

About 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate

1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate (PubChem CID 176610353) has the molecular formula C31H62N2O8Si and a molecular weight of 618.93 g/mol. Its IUPAC name is 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate
PubChem CID176610353
Molecular FormulaC31H62N2O8Si
Molecular Weight618.93 g/mol
Exact Mass618.43
IUPAC Name1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(NC(=O)NCCC[Si](OC)(OC)OC)C(=O)OCC
InChIInChI=1S/C31H62N2O8Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-29(34)27-28(30(35)40-7-2)33-31(36)32-24-23-26-42(37-3,38-4)39-5/h28H,6-27H2,1-5H3,(H2,32,33,36)
InChIKeyPACOYSBAJCFOCA-UHFFFAOYSA-N
XLogP6.68
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
N-(3-trimethoxysilylpropyl)tricosanamide
CID 175992989
N-(3-trimethoxysilylpropyl)octanamide
CID 71362207

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate (CID 176610353) is 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC(NC(=O)NCCC[Si](OC)(OC)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate?
The InChIKey is PACOYSBAJCFOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O8Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41-29(34)27-28(30(35)40-7-2)33-31(36)32-24-23-26-42(37-3,38-4)39-5/h28H,6-27H2,1-5H3,(H2,32,33,36).
What are the key properties of 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate?
1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate has a molecular weight of 618.93 g/mol, XLogP of 6.68, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate is sourced from PubChem (CID 176610353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).