(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid

C14H26O3Si — CID 135030564

IUPAC(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C14H26O3Si/c1-8-12(11(2)9-10-13(15)16)17-18(6,7)14(3,4)5/h8-12H,1H2,2-7H3,(H,15,16)/b10-9+/t11-,12-/m0/s1
InChIKeyOAVVZXQZZMMEAA-GSGCRYEPSA-N
MW270.44 g/mol
LogP3.84
Rot. Bonds6

About (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid

(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid (PubChem CID 135030564) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid
PubChem CID135030564
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C14H26O3Si/c1-8-12(11(2)9-10-13(15)16)17-18(6,7)14(3,4)5/h8-12H,1H2,2-7H3,(H,15,16)/b10-9+/t11-,12-/m0/s1
InChIKeyOAVVZXQZZMMEAA-GSGCRYEPSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(13s,2e,4e,9e,11e)-13-t-Butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoic acid
CID 129706294
(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylocta-2,4-dienoic acid
CID 134965983
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 12723171
(R,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 10955805
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
(S,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 11149233
(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enoic acid
CID 11379902
(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid
CID 11449346
(2E,4E,7S,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoic acid
CID 15297449
methyl (2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienoate
CID 42599690
ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
CID 42624978
(2Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylocta-2,7-dienoic acid
CID 71816827

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid?
The IUPAC name of (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid (CID 135030564) is (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid?
The canonical SMILES for (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid?
The InChIKey is OAVVZXQZZMMEAA-GSGCRYEPSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-8-12(11(2)9-10-13(15)16)17-18(6,7)14(3,4)5/h8-12H,1H2,2-7H3,(H,15,16)/b10-9+/t11-,12-/m0/s1.
What are the key properties of (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid?
(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid has a molecular weight of 270.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid is sourced from PubChem (CID 135030564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).