dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate

C22H46O4Si2 — CID 10836417

IUPACdihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
SMILESCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCC)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C22H46O4Si2/c1-9-11-13-15-17-25-21(23)19(27(3,4)5)20(28(6,7)8)22(24)26-18-16-14-12-10-2/h19-20H,9-18H2,1-8H3/t19-,20-/m1/s1
InChIKeyPCWSIUPYSVYHBU-WOJBJXKFSA-N
MW430.78 g/mol
LogP6.65
Rot. Bonds15

About dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate

dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate (PubChem CID 10836417) has the molecular formula C22H46O4Si2 and a molecular weight of 430.78 g/mol. Its IUPAC name is dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate.

Molecular Properties

Compound Namedihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
PubChem CID10836417
Molecular FormulaC22H46O4Si2
Molecular Weight430.78 g/mol
Exact Mass430.29
IUPAC Namedihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
SMILESCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCC)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C22H46O4Si2/c1-9-11-13-15-17-25-21(23)19(27(3,4)5)20(28(6,7)8)22(24)26-18-16-14-12-10-2/h19-20H,9-18H2,1-8H3/t19-,20-/m1/s1
InChIKeyPCWSIUPYSVYHBU-WOJBJXKFSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 56.65
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'}

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Related Compounds

Diethyl 2,3-bis(trimethylsilyl)butanedioate
CID 21943931
dihexyl (2R,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10550612
dipropan-2-yl (2R,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10665293
didodecyl (2R,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10817359
diethyl (2R,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10543616
didodecyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10769868
dipropan-2-yl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10807574
diethyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10829399
3-[Methyl-bis(trimethylsilyloxy)silyl]propyl hexanoate
CID 135061497
Ethyl 4,4-bis(triethylsilylperoxy)pentanoate
CID 154723345
Dihexyl 2,3-bis(trimethylsilyl)butanedioate
CID 85181608
Didodecyl 2,3-bis(trimethylsilyl)butanedioate
CID 85262035

Frequently Asked Questions

What is the IUPAC name of dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate?
The IUPAC name of dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate (CID 10836417) is dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate.
What is the SMILES notation for dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate?
The canonical SMILES for dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate is CCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCC)[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate?
The InChIKey is PCWSIUPYSVYHBU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H46O4Si2/c1-9-11-13-15-17-25-21(23)19(27(3,4)5)20(28(6,7)8)22(24)26-18-16-14-12-10-2/h19-20H,9-18H2,1-8H3/t19-,20-/m1/s1.
What are the key properties of dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate?
dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate has a molecular weight of 430.78 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate is sourced from PubChem (CID 10836417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).