but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate

C27H32O3Si — CID 10895324

IUPACbut-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate
SMILESC=CCCOC(=O)C([C@H]1CCC(=O)[C@@H]1CC=C)[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O3Si/c1-4-6-20-30-27(29)26(24-18-19-25(28)23(24)13-5-2)31(3,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h4-5,7-12,14-17,23-24,26H,1-2,6,13,18-20H2,3H3/t23-,24+,26?/m1/s1
InChIKeyNCQSZGBWEPPBTB-QDQVWJFBSA-N
MW432.64 g/mol
LogP4.54
Rot. Bonds10

About but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate

but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate (PubChem CID 10895324) has the molecular formula C27H32O3Si and a molecular weight of 432.64 g/mol. Its IUPAC name is but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate.

Molecular Properties

Compound Namebut-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate
PubChem CID10895324
Molecular FormulaC27H32O3Si
Molecular Weight432.64 g/mol
Exact Mass432.21
IUPAC Namebut-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate
SMILESC=CCCOC(=O)C([C@H]1CCC(=O)[C@@H]1CC=C)[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O3Si/c1-4-6-20-30-27(29)26(24-18-19-25(28)23(24)13-5-2)31(3,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h4-5,7-12,14-17,23-24,26H,1-2,6,13,18-20H2,3H3/t23-,24+,26?/m1/s1
InChIKeyNCQSZGBWEPPBTB-QDQVWJFBSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate?
The IUPAC name of but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate (CID 10895324) is but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate.
What is the SMILES notation for but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate?
The canonical SMILES for but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate is C=CCCOC(=O)C([C@H]1CCC(=O)[C@@H]1CC=C)[Si](C)(c1ccccc1)c1ccccc1.
What is the InChIKey of but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate?
The InChIKey is NCQSZGBWEPPBTB-QDQVWJFBSA-N. The full InChI is InChI=1S/C27H32O3Si/c1-4-6-20-30-27(29)26(24-18-19-25(28)23(24)13-5-2)31(3,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h4-5,7-12,14-17,23-24,26H,1-2,6,13,18-20H2,3H3/t23-,24+,26?/m1/s1.
What are the key properties of but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate?
but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate has a molecular weight of 432.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[methyl(diphenyl)silyl]-2-[(1S,2R)-3-oxo-2-prop-2-enylcyclopentyl]acetate is sourced from PubChem (CID 10895324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).