methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate

C19H38O4Si — CID 102461121

IUPACmethyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCCCCC[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si/c1-16(20)12-10-8-9-11-13-17(14-15-18(21)22-5)23-24(6,7)19(2,3)4/h14-17,20H,8-13H2,1-7H3/b15-14+/t16-,17+/m1/s1
InChIKeyJKPABULAMRMJFL-LTWOGSJMSA-N
MW358.60 g/mol
LogP4.83
Rot. Bonds11

About methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate

methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate (PubChem CID 102461121) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
PubChem CID102461121
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Namemethyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCCCCC[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si/c1-16(20)12-10-8-9-11-13-17(14-15-18(21)22-5)23-24(6,7)19(2,3)4/h14-17,20H,8-13H2,1-7H3/b15-14+/t16-,17+/m1/s1
InChIKeyJKPABULAMRMJFL-LTWOGSJMSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 89058029
methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
CID 168934245
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate
CID 135015261
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
CID 10918792
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
CID 42643087

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate?
The IUPAC name of methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate (CID 102461121) is methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate.
What is the SMILES notation for methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate?
The canonical SMILES for methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate is COC(=O)/C=C/[C@H](CCCCCC[C@@H](C)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate?
The InChIKey is JKPABULAMRMJFL-LTWOGSJMSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-16(20)12-10-8-9-11-13-17(14-15-18(21)22-5)23-24(6,7)19(2,3)4/h14-17,20H,8-13H2,1-7H3/b15-14+/t16-,17+/m1/s1.
What are the key properties of methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate?
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate has a molecular weight of 358.60 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate is sourced from PubChem (CID 102461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).