methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate

C12H22O2Si — CID 10868013

IUPACmethyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate
SMILESCOC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C
InChIInChI=1S/C12H22O2Si/c1-10(2)11(9-12(13)14-3)7-8-15(4,5)6/h10-11H,9H2,1-6H3/t11-/m0/s1
InChIKeyZHPNQMIABIOYJH-NSHDSACASA-N
MW226.39 g/mol
LogP2.70
Rot. Bonds3

About methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate

methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate (PubChem CID 10868013) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate
PubChem CID10868013
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Namemethyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate
SMILESCOC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C
InChIInChI=1S/C12H22O2Si/c1-10(2)11(9-12(13)14-3)7-8-15(4,5)6/h10-11H,9H2,1-6H3/t11-/m0/s1
InChIKeyZHPNQMIABIOYJH-NSHDSACASA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-trimethylsilylpent-4-ynoate
CID 18784307
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-naphthalen-1-yl-5-trimethylsilylpent-4-ynoate
CID 164669647
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
(4R)-4-amino-6-trimethylsilylhex-5-yn-2-one
CID 59952392
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate?
The IUPAC name of methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate (CID 10868013) is methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate is COC(=O)C[C@H](C#C[Si](C)(C)C)C(C)C.
What is the InChIKey of methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate?
The InChIKey is ZHPNQMIABIOYJH-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2Si/c1-10(2)11(9-12(13)14-3)7-8-15(4,5)6/h10-11H,9H2,1-6H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate?
methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate has a molecular weight of 226.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-propan-2-yl-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 10868013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).