dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid

C21H38O9Si — CID 173404761

IUPACdimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid
SMILESCOC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C18H34O5Si.C3H4O4/c1-14(10-9-13-23-24(7,8)18(2,3)4)11-12-15(16(19)21-5)17(20)22-6;4-2(5)1-3(6)7/h10,15H,9,11-13H2,1-8H3;1H2,(H,4,5)(H,6,7)
InChIKeyUSOAMIZGFILFCJ-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.63
Rot. Bonds11

About dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid

dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid (PubChem CID 173404761) has the molecular formula C21H38O9Si and a molecular weight of 462.61 g/mol. Its IUPAC name is dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid.

Molecular Properties

Compound Namedimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid
PubChem CID173404761
Molecular FormulaC21H38O9Si
Molecular Weight462.61 g/mol
Exact Mass462.23
IUPAC Namedimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid
SMILESCOC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C18H34O5Si.C3H4O4/c1-14(10-9-13-23-24(7,8)18(2,3)4)11-12-15(16(19)21-5)17(20)22-6;4-2(5)1-3(6)7/h10,15H,9,11-13H2,1-8H3;1H2,(H,4,5)(H,6,7)
InChIKeyUSOAMIZGFILFCJ-UHFFFAOYSA-N
XLogP3.63
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]cycloprop-2-ene-1,1-dicarboxylate
CID 11416203
dimethyl 2-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate
CID 14021593
5-[[[5-(3,7-Dimethyloct-6-enoxy)-5-oxopentyl]-dimethylsilyl]oxy-dimethylsilyl]pentanoic acid
CID 21185316
Dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate
CID 57130810
Methyl 2-[butyl(dimethyl)silyl]peroxycarbonyl-5-methyloct-5-enoate
CID 88652840
propanedioic acid;trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate
CID 88653813
2-[8-[Tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid
CID 88654596
10-Methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid
CID 173404404
Propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate
CID 173404531
7-[Tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methylhept-4-enoic acid
CID 173603629
diethyl 2-[(Z)-6-trimethylsilylhex-4-enyl]propanedioate
CID 11243947
diethyl 2-[(E)-5-methyl-6-trimethylsilylhex-4-enyl]propanedioate
CID 12986894

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid?
The IUPAC name of dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid (CID 173404761) is dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid.
What is the SMILES notation for dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid?
The canonical SMILES for dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid is COC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)C(=O)OC.O=C(O)CC(=O)O.
What is the InChIKey of dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid?
The InChIKey is USOAMIZGFILFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5Si.C3H4O4/c1-14(10-9-13-23-24(7,8)18(2,3)4)11-12-15(16(19)21-5)17(20)22-6;4-2(5)1-3(6)7/h10,15H,9,11-13H2,1-8H3;1H2,(H,4,5)(H,6,7).
What are the key properties of dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid?
dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid has a molecular weight of 462.61 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate;propanedioic acid is sourced from PubChem (CID 173404761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).