[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate

C29H48O3Si — CID 102494500

IUPAC[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
SMILESCC#C/C=C/[C@H](C)[C@@H](OC(=O)CCCCC#CC)/C(C)=C/[C@H](C)[C@@H](C)O[Si](CC)(CC)CC
InChIInChI=1S/C29H48O3Si/c1-10-15-17-18-20-22-28(30)31-29(24(6)21-19-16-11-2)26(8)23-25(7)27(9)32-33(12-3,13-4)14-5/h19,21,23-25,27,29H,12-14,17-18,20,22H2,1-9H3/b21-19+,26-23+/t24-,25-,27+,29+/m0/s1
InChIKeyLLGDFQZECJMXIU-OWTSUCLGSA-N
MW472.79 g/mol
LogP7.69
Rot. Bonds15

About [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate

[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate (PubChem CID 102494500) has the molecular formula C29H48O3Si and a molecular weight of 472.79 g/mol. Its IUPAC name is [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate.

Molecular Properties

Compound Name[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
PubChem CID102494500
Molecular FormulaC29H48O3Si
Molecular Weight472.79 g/mol
Exact Mass472.34
IUPAC Name[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
SMILESCC#C/C=C/[C@H](C)[C@@H](OC(=O)CCCCC#CC)/C(C)=C/[C@H](C)[C@@H](C)O[Si](CC)(CC)CC
InChIInChI=1S/C29H48O3Si/c1-10-15-17-18-20-22-28(30)31-29(24(6)21-19-16-11-2)26(8)23-25(7)27(9)32-33(12-3,13-4)14-5/h19,21,23-25,27,29H,12-14,17-18,20,22H2,1-9H3/b21-19+,26-23+/t24-,25-,27+,29+/m0/s1
InChIKeyLLGDFQZECJMXIU-OWTSUCLGSA-N
XLogP7.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 57.69
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'}

Analyze [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
[(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
CID 49836105
(9Z,11S,12R)-11-methyl-12-[(E,4S,5R)-4-methyl-5-triethylsilyloxyhex-2-en-2-yl]-1-oxacyclododec-9-en-7-yn-2-one
CID 49836212
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate
CID 101405309
(3-Methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate
CID 135028459
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 139263495
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
[(3R,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488356

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate?
The IUPAC name of [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate (CID 102494500) is [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate.
What is the SMILES notation for [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate?
The canonical SMILES for [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate is CC#C/C=C/[C@H](C)[C@@H](OC(=O)CCCCC#CC)/C(C)=C/[C@H](C)[C@@H](C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate?
The InChIKey is LLGDFQZECJMXIU-OWTSUCLGSA-N. The full InChI is InChI=1S/C29H48O3Si/c1-10-15-17-18-20-22-28(30)31-29(24(6)21-19-16-11-2)26(8)23-25(7)27(9)32-33(12-3,13-4)14-5/h19,21,23-25,27,29H,12-14,17-18,20,22H2,1-9H3/b21-19+,26-23+/t24-,25-,27+,29+/m0/s1.
What are the key properties of [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate?
[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate has a molecular weight of 472.79 g/mol, XLogP of 7.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate is sourced from PubChem (CID 102494500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).