ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate

C15H24O3Si — CID 102171919

IUPACethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H]1C[C@@H]1C(O)C#C[Si](C)(C)C
InChIInChI=1S/C15H24O3Si/c1-6-18-15(17)9-11(2)12-10-13(12)14(16)7-8-19(3,4)5/h9,12-14,16H,6,10H2,1-5H3/b11-9+/t12-,13-,14?/m0/s1
InChIKeyNQBBOKSJFQLLQN-BMSLBRKHSA-N
MW280.44 g/mol
LogP2.37
Rot. Bonds4

About ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate

ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate (PubChem CID 102171919) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate
PubChem CID102171919
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Nameethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H]1C[C@@H]1C(O)C#C[Si](C)(C)C
InChIInChI=1S/C15H24O3Si/c1-6-18-15(17)9-11(2)12-10-13(12)14(16)7-8-19(3,4)5/h9,12-14,16H,6,10H2,1-5H3/b11-9+/t12-,13-,14?/m0/s1
InChIKeyNQBBOKSJFQLLQN-BMSLBRKHSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl 1-trimethylsilylhept-1-yn-3-yl carbonate
CID 10988906
ethyl (2E,6E)-9-hydroxy-4,4,7-trimethyl-11-trimethylsilylundeca-2,6-dien-10-ynoate
CID 11209905
ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
CID 72711564
ethyl 3-[ethyl(trimethylsilyl)amino]-4-sulfanylidenepent-2-enoate
CID 87249318
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate
CID 122221407
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-phenyl-5-trimethylsilylpent-2-en-4-ynoate
CID 87997933
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate (CID 102171919) is ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate is CCOC(=O)/C=C(\C)[C@@H]1C[C@@H]1C(O)C#C[Si](C)(C)C.
What is the InChIKey of ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate?
The InChIKey is NQBBOKSJFQLLQN-BMSLBRKHSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-6-18-15(17)9-11(2)12-10-13(12)14(16)7-8-19(3,4)5/h9,12-14,16H,6,10H2,1-5H3/b11-9+/t12-,13-,14?/m0/s1.
What are the key properties of ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate?
ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate has a molecular weight of 280.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,2S)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)cyclopropyl]but-2-enoate is sourced from PubChem (CID 102171919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).