methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid

C22H26O4Si — CID 160947135

IUPACmethyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid
SMILESC#CC#CCC/C=C/C(=O)O.COC(=O)/C=C/CCC#CC#C[Si](C)(C)C
InChIInChI=1S/C13H18O2Si.C9H8O2/c1-15-13(14)11-9-7-5-6-8-10-12-16(2,3)4;1-2-3-4-5-6-7-8-9(10)11/h9,11H,5,7H2,1-4H3;1,7-8H,5-6H2,(H,10,11)/b11-9+;8-7+
InChIKeySVGOXMASQQQHLR-CSRSNBMGSA-N
MW382.53 g/mol
LogP3.42
Rot. Bonds6

About methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid

methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid (PubChem CID 160947135) has the molecular formula C22H26O4Si and a molecular weight of 382.53 g/mol. Its IUPAC name is methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid.

Molecular Properties

Compound Namemethyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid
PubChem CID160947135
Molecular FormulaC22H26O4Si
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Namemethyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid
SMILESC#CC#CCC/C=C/C(=O)O.COC(=O)/C=C/CCC#CC#C[Si](C)(C)C
InChIInChI=1S/C13H18O2Si.C9H8O2/c1-15-13(14)11-9-7-5-6-8-10-12-16(2,3)4;1-2-3-4-5-6-7-8-9(10)11/h9,11H,5,7H2,1-4H3;1,7-8H,5-6H2,(H,10,11)/b11-9+;8-7+
InChIKeySVGOXMASQQQHLR-CSRSNBMGSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid with MolForge

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Related Compounds

11-trimethylsilylundeca-2,4-dien-8,10-diynoic acid
CID 173038300
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
CID 160813359
(E)-N-(2-methylpropyl)non-2-en-6,8-diynamide
CID 101414630
dodeca-2,4-dien-8,10-diynoic acid
CID 91310253
methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate
CID 71344031
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-5-methoxypent-2-enoate
CID 11116178
(E)-N-(2-methylbutyl)non-2-en-6,8-diynamide
CID 86675571
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
CID 159888190
2-(5-methoxy-5-oxopent-3-enoxy)acetic acid
CID 139579001
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid?
The IUPAC name of methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid (CID 160947135) is methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid.
What is the SMILES notation for methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid?
The canonical SMILES for methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid is C#CC#CCC/C=C/C(=O)O.COC(=O)/C=C/CCC#CC#C[Si](C)(C)C.
What is the InChIKey of methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid?
The InChIKey is SVGOXMASQQQHLR-CSRSNBMGSA-N. The full InChI is InChI=1S/C13H18O2Si.C9H8O2/c1-15-13(14)11-9-7-5-6-8-10-12-16(2,3)4;1-2-3-4-5-6-7-8-9(10)11/h9,11H,5,7H2,1-4H3;1,7-8H,5-6H2,(H,10,11)/b11-9+;8-7+.
What are the key properties of methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid?
methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid has a molecular weight of 382.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-trimethylsilylnon-2-en-6,8-diynoate;(E)-non-2-en-6,8-diynoic acid is sourced from PubChem (CID 160947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).