dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-3-enyl]propanedioate

C32H56O5Si — CID 122233932

IUPACdimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-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)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C32H56O5Si/c1-14-17-28(37-38(12,13)31(7,8)9)27(6)19-15-18-25(4)21-23-32(29(33)35-10,30(34)36-11)22-16-20-26(5)24(2)3/h14,19-21,24,28H,1,15-18,22-23H2,2-13H3/b25-21+,26-20+,27-19+
InChIKeyKVCSDFSKVKZUTQ-RXWLTONBSA-N
MW548.88 g/mol
LogP8.73
Rot. Bonds16

About dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-3-enyl]propanedioate

dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-3-enyl]propanedioate (PubChem CID 122233932) has the molecular formula C32H56O5Si and a molecular weight of 548.88 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)-4,5-dimethylhex-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)-4,5-dimethylhex-3-enyl]propanedioate
PubChem CID122233932
Molecular FormulaC32H56O5Si
Molecular Weight548.88 g/mol
Exact Mass548.39
IUPAC Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-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)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C32H56O5Si/c1-14-17-28(37-38(12,13)31(7,8)9)27(6)19-15-18-25(4)21-23-32(29(33)35-10,30(34)36-11)22-16-20-26(5)24(2)3/h14,19-21,24,28H,1,15-18,22-23H2,2-13H3/b25-21+,26-20+,27-19+
InChIKeyKVCSDFSKVKZUTQ-RXWLTONBSA-N
XLogP8.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 58.73
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'}

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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)-4,5-dimethylhex-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)-4,5-dimethylhex-3-enyl]propanedioate (CID 122233932) is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-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)-4,5-dimethylhex-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)-4,5-dimethylhex-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)C(C)C)(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)-4,5-dimethylhex-3-enyl]propanedioate?
The InChIKey is KVCSDFSKVKZUTQ-RXWLTONBSA-N. The full InChI is InChI=1S/C32H56O5Si/c1-14-17-28(37-38(12,13)31(7,8)9)27(6)19-15-18-25(4)21-23-32(29(33)35-10,30(34)36-11)22-16-20-26(5)24(2)3/h14,19-21,24,28H,1,15-18,22-23H2,2-13H3/b25-21+,26-20+,27-19+.
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)-4,5-dimethylhex-3-enyl]propanedioate?
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5-dimethylhex-3-enyl]propanedioate has a molecular weight of 548.88 g/mol, XLogP of 8.73, 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)-4,5-dimethylhex-3-enyl]propanedioate is sourced from PubChem (CID 122233932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).