(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid

C19H38O3Si — CID 54671878

IUPAC(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
SMILESC/C(=C\C[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H38O3Si/c1-14(11-12-15(2)17(20)21)13-16(18(3,4)5)22-23(9,10)19(6,7)8/h12,14,16H,11,13H2,1-10H3,(H,20,21)/b15-12+/t14-,16-/m0/s1
InChIKeyUJOFMJSVQMRXCS-NEWSFODOSA-N
MW342.60 g/mol
LogP5.87
Rot. Bonds7

About (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid

(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid (PubChem CID 54671878) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid.

Molecular Properties

Compound Name(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
PubChem CID54671878
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
SMILESC/C(=C\C[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H38O3Si/c1-14(11-12-15(2)17(20)21)13-16(18(3,4)5)22-23(9,10)19(6,7)8/h12,14,16H,11,13H2,1-10H3,(H,20,21)/b15-12+/t14-,16-/m0/s1
InChIKeyUJOFMJSVQMRXCS-NEWSFODOSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid
CID 164992495
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
[2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutyl] carbamate
CID 167567951
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
CID 102009679
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
CID 101339445
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
CID 102009682
methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11314713

Frequently Asked Questions

What is the IUPAC name of (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid?
The IUPAC name of (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid (CID 54671878) is (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid.
What is the SMILES notation for (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid?
The canonical SMILES for (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid is C/C(=C\C[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid?
The InChIKey is UJOFMJSVQMRXCS-NEWSFODOSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-14(11-12-15(2)17(20)21)13-16(18(3,4)5)22-23(9,10)19(6,7)8/h12,14,16H,11,13H2,1-10H3,(H,20,21)/b15-12+/t14-,16-/m0/s1.
What are the key properties of (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid?
(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid has a molecular weight of 342.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid is sourced from PubChem (CID 54671878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).