(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid

C14H24O4Si — CID 102355459

IUPAC(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid
SMILESCOC(=O)CC[C@H](C(=O)O)C(C)(C)C#C[Si](C)(C)C
InChIInChI=1S/C14H24O4Si/c1-14(2,9-10-19(4,5)6)11(13(16)17)7-8-12(15)18-3/h11H,7-8H2,1-6H3,(H,16,17)/t11-/m1/s1
InChIKeyGFSVHXCGKGDXNW-LLVKDONJSA-N
MW284.43 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid

(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid (PubChem CID 102355459) has the molecular formula C14H24O4Si and a molecular weight of 284.43 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid
PubChem CID102355459
Molecular FormulaC14H24O4Si
Molecular Weight284.43 g/mol
Exact Mass284.14
IUPAC Name(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid
SMILESCOC(=O)CC[C@H](C(=O)O)C(C)(C)C#C[Si](C)(C)C
InChIInChI=1S/C14H24O4Si/c1-14(2,9-10-19(4,5)6)11(13(16)17)7-8-12(15)18-3/h11H,7-8H2,1-6H3,(H,16,17)/t11-/m1/s1
InChIKeyGFSVHXCGKGDXNW-LLVKDONJSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid?
The IUPAC name of (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid (CID 102355459) is (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid.
What is the SMILES notation for (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid?
The canonical SMILES for (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid is COC(=O)CC[C@H](C(=O)O)C(C)(C)C#C[Si](C)(C)C.
What is the InChIKey of (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid?
The InChIKey is GFSVHXCGKGDXNW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H24O4Si/c1-14(2,9-10-19(4,5)6)11(13(16)17)7-8-12(15)18-3/h11H,7-8H2,1-6H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid?
(2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid has a molecular weight of 284.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-3-oxopropyl)-3,3-dimethyl-5-trimethylsilylpent-4-ynoic acid is sourced from PubChem (CID 102355459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).