[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate

C29H42O3Si — CID 135071399

IUPAC[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate
SMILESC#CC#C[C@H](/C=C\CCCCCCCC(=O)O[C@H](C#CC#CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42O3Si/c1-9-12-19-23-26(11-3)31-28(30)25-21-18-16-14-15-17-20-24-27(22-13-10-2)32-33(7,8)29(4,5)6/h2,20,24,26-27H,11,14-18,21,25H2,1,3-8H3/b24-20-/t26-,27+/m0/s1
InChIKeyBNKSMSYSTDWQHC-WITWPIHNSA-N
MW466.74 g/mol
LogP6.65
Rot. Bonds13

About [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate

[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate (PubChem CID 135071399) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate.

Molecular Properties

Compound Name[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate
PubChem CID135071399
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Name[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate
SMILESC#CC#C[C@H](/C=C\CCCCCCCC(=O)O[C@H](C#CC#CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42O3Si/c1-9-12-19-23-26(11-3)31-28(30)25-21-18-16-14-15-17-20-24-27(22-13-10-2)32-33(7,8)29(4,5)6/h2,20,24,26-27H,11,14-18,21,25H2,1,3-8H3/b24-20-/t26-,27+/m0/s1
InChIKeyBNKSMSYSTDWQHC-WITWPIHNSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(14E)-16-pentyl-1-oxacyclohexadec-14-en-12-yn-2-one
CID 13724059
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
Undec-10-ynoic acid, oct-3-en-2-yl ester
CID 91697624
10,12-Octadecadienoic acid, 9-hydroxy, TMS, methyl ester
CID 91749548
(11Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclopentadec-11-en-2-one
CID 11727960
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
Methyl 10-trimethylsilyloxy-8-octadecenoate
CID 129726707
[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate
CID 134885160
ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate
CID 134901468
methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
CID 134976599
[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625

Frequently Asked Questions

What is the IUPAC name of [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate?
The IUPAC name of [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate (CID 135071399) is [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate.
What is the SMILES notation for [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate?
The canonical SMILES for [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate is C#CC#C[C@H](/C=C\CCCCCCCC(=O)O[C@H](C#CC#CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate?
The InChIKey is BNKSMSYSTDWQHC-WITWPIHNSA-N. The full InChI is InChI=1S/C29H42O3Si/c1-9-12-19-23-26(11-3)31-28(30)25-21-18-16-14-15-17-20-24-27(22-13-10-2)32-33(7,8)29(4,5)6/h2,20,24,26-27H,11,14-18,21,25H2,1,3-8H3/b24-20-/t26-,27+/m0/s1.
What are the key properties of [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate?
[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate has a molecular weight of 466.74 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate is sourced from PubChem (CID 135071399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).