2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid

C13H22O5Si — CID 139619109

IUPAC2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid
SMILESC#CCC(CCCCO[Si](C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C13H22O5Si/c1-5-8-13(11(14)15,12(16)17)9-6-7-10-18-19(2,3)4/h1H,6-10H2,2-4H3,(H,14,15)(H,16,17)
InChIKeyMFHRYNHMEQFYSM-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.19
Rot. Bonds9

About 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid

2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid (PubChem CID 139619109) has the molecular formula C13H22O5Si and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid.

Molecular Properties

Compound Name2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid
PubChem CID139619109
Molecular FormulaC13H22O5Si
Molecular Weight286.40 g/mol
Exact Mass286.12
IUPAC Name2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid
SMILESC#CCC(CCCCO[Si](C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C13H22O5Si/c1-5-8-13(11(14)15,12(16)17)9-6-7-10-18-19(2,3)4/h1H,6-10H2,2-4H3,(H,14,15)(H,16,17)
InChIKeyMFHRYNHMEQFYSM-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid?
The IUPAC name of 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid (CID 139619109) is 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid.
What is the SMILES notation for 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid?
The canonical SMILES for 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid is C#CCC(CCCCO[Si](C)(C)C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid?
The InChIKey is MFHRYNHMEQFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5Si/c1-5-8-13(11(14)15,12(16)17)9-6-7-10-18-19(2,3)4/h1H,6-10H2,2-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid?
2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid has a molecular weight of 286.40 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-2-(4-trimethylsilyloxybutyl)propanedioic acid is sourced from PubChem (CID 139619109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).