dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate

C31H54O5Si — CID 122233931

IUPACdimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C31H54O5Si/c1-13-17-27(36-37(11,12)30(6,7)8)26(5)20-15-18-25(4)21-23-31(28(32)34-9,29(33)35-10)22-16-19-24(3)14-2/h13,19-21,27H,1,14-18,22-23H2,2-12H3/b24-19+,25-21+,26-20+
InChIKeyJUDALADLICBCFF-OZRYMXIUSA-N
MW534.85 g/mol
LogP8.48
Rot. Bonds16

About dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate

dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate (PubChem CID 122233931) has the molecular formula C31H54O5Si and a molecular weight of 534.85 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
PubChem CID122233931
Molecular FormulaC31H54O5Si
Molecular Weight534.85 g/mol
Exact Mass534.37
IUPAC Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C31H54O5Si/c1-13-17-27(36-37(11,12)30(6,7)8)26(5)20-15-18-25(4)21-23-31(28(32)34-9,29(33)35-10)22-16-19-24(3)14-2/h13,19-21,27H,1,14-18,22-23H2,2-12H3/b24-19+,25-21+,26-20+
InChIKeyJUDALADLICBCFF-OZRYMXIUSA-N
XLogP8.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
CID 122233939
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate
CID 102076883
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 54333928
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 132535606
methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
CID 158941536
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
2-acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 102244041
methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11-dimethyldodeca-6,10-dienoate
CID 14805432

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate (CID 122233931) is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate is C=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate?
The InChIKey is JUDALADLICBCFF-OZRYMXIUSA-N. The full InChI is InChI=1S/C31H54O5Si/c1-13-17-27(36-37(11,12)30(6,7)8)26(5)20-15-18-25(4)21-23-31(28(32)34-9,29(33)35-10)22-16-19-24(3)14-2/h13,19-21,27H,1,14-18,22-23H2,2-12H3/b24-19+,25-21+,26-20+.
What are the key properties of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate?
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate has a molecular weight of 534.85 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate is sourced from PubChem (CID 122233931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).