1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate

C22H42O4Si — CID 19063311

IUPAC1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)O[Si](CCCC)(CCCC)CCCCCCCC
InChIInChI=1S/C22H42O4Si/c1-6-9-12-13-14-15-18-27(16-10-7-2,17-11-8-3)26-22(24)20(4)19-21(23)25-5/h4,6-19H2,1-3,5H3
InChIKeyFXIQHGYUGGRMFI-UHFFFAOYSA-N
MW398.66 g/mol
LogP6.56
Rot. Bonds17

About 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 19063311) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID19063311
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)O[Si](CCCC)(CCCC)CCCCCCCC
InChIInChI=1S/C22H42O4Si/c1-6-9-12-13-14-15-18-27(16-10-7-2,17-11-8-3)26-22(24)20(4)19-21(23)25-5/h4,6-19H2,1-3,5H3
InChIKeyFXIQHGYUGGRMFI-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.56
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

tridodecylsilyl acetate
CID 22926548
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
tributylsilyl butanoate
CID 615215
trioctylsilyl 4-chlorobutanoate
CID 87706468
3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
dipentyl 2-methylidenebutanedioate
CID 18618577
methyl 3-(2-methylideneheptanoylamino)propanoate
CID 88797373
[3-[acetyloxy(dibutyl)silyl]propyl-dibutylsilyl] acetate
CID 87144314

Frequently Asked Questions

What is the IUPAC name of 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate (CID 19063311) is 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)O[Si](CCCC)(CCCC)CCCCCCCC.
What is the InChIKey of 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is FXIQHGYUGGRMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-6-9-12-13-14-15-18-27(16-10-7-2,17-11-8-3)26-22(24)20(4)19-21(23)25-5/h4,6-19H2,1-3,5H3.
What are the key properties of 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 398.66 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[dibutyl(octyl)silyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 19063311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).