[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate

C19H36O4Si — CID 11175729

IUPAC[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate
SMILESC=C(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCCCC)OC(C)=O
InChIInChI=1S/C19H36O4Si/c1-9-10-11-12-18(23-16(3)21)17(15(2)13-20)14-22-24(7,8)19(4,5)6/h13,17-18H,2,9-12,14H2,1,3-8H3/t17-,18+/m1/s1
InChIKeyKVWPNBQPGZODMH-MSOLQXFVSA-N
MW356.58 g/mol
LogP4.89
Rot. Bonds11

About [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate

[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate (PubChem CID 11175729) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate
PubChem CID11175729
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate
SMILESC=C(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCCCC)OC(C)=O
InChIInChI=1S/C19H36O4Si/c1-9-10-11-12-18(23-16(3)21)17(15(2)13-20)14-22-24(7,8)19(4,5)6/h13,17-18H,2,9-12,14H2,1,3-8H3/t17-,18+/m1/s1
InChIKeyKVWPNBQPGZODMH-MSOLQXFVSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate (CID 11175729) is [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate is C=C(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCCCC)OC(C)=O.
What is the InChIKey of [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate?
The InChIKey is KVWPNBQPGZODMH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-9-10-11-12-18(23-16(3)21)17(15(2)13-20)14-22-24(7,8)19(4,5)6/h13,17-18H,2,9-12,14H2,1,3-8H3/t17-,18+/m1/s1.
What are the key properties of [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate?
[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate has a molecular weight of 356.58 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate is sourced from PubChem (CID 11175729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).