(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one

C38H76O5Si — CID 161076236

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CC
InChIInChI=1S/C20H42O2Si.C18H34O3/c1-7-8-9-10-11-12-13-14-15-16-19(17-18-21)22-23(5,6)20(2,3)4;1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h18-19H,7-17H2,1-6H3;15-17,19H,3-14H2,1-2H3/t19-;15-,16+,17+/m01/s1
InChIKeyUFHUNGXKTQBKNX-NCADFVIFSA-N
MW641.11 g/mol
LogP11.50
Rot. Bonds27

About (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one (PubChem CID 161076236) has the molecular formula C38H76O5Si and a molecular weight of 641.11 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
PubChem CID161076236
Molecular FormulaC38H76O5Si
Molecular Weight641.11 g/mol
Exact Mass640.55
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CC
InChIInChI=1S/C20H42O2Si.C18H34O3/c1-7-8-9-10-11-12-13-14-15-16-19(17-18-21)22-23(5,6)20(2,3)4;1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h18-19H,7-17H2,1-6H3;15-17,19H,3-14H2,1-2H3/t19-;15-,16+,17+/m01/s1
InChIKeyUFHUNGXKTQBKNX-NCADFVIFSA-N
XLogP11.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one (CID 161076236) is (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is CCCCCCCCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CC.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
The InChIKey is UFHUNGXKTQBKNX-NCADFVIFSA-N. The full InChI is InChI=1S/C20H42O2Si.C18H34O3/c1-7-8-9-10-11-12-13-14-15-16-19(17-18-21)22-23(5,6)20(2,3)4;1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h18-19H,7-17H2,1-6H3;15-17,19H,3-14H2,1-2H3/t19-;15-,16+,17+/m01/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one has a molecular weight of 641.11 g/mol, XLogP of 11.50, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecanal;(3S,4S)-3-ethyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one is sourced from PubChem (CID 161076236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).