8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane

C27H44O2Si — CID 102000907

IUPAC8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane
SMILESCCC=C=C(CC1(CC#CCCCC#C[Si](C)(C)C)COC(C)(C)OC1)C(C)(C)C
InChIInChI=1S/C27H44O2Si/c1-10-11-18-24(25(2,3)4)21-27(22-28-26(5,6)29-23-27)19-16-14-12-13-15-17-20-30(7,8)9/h11H,10,12-13,15,19,21-23H2,1-9H3
InChIKeyOOEHVUGJKUKZOG-UHFFFAOYSA-N
MW428.73 g/mol
LogP7.13
Rot. Bonds6

About 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane

8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane (PubChem CID 102000907) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane.

Molecular Properties

Compound Name8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane
PubChem CID102000907
Molecular FormulaC27H44O2Si
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Name8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane
SMILESCCC=C=C(CC1(CC#CCCCC#C[Si](C)(C)C)COC(C)(C)OC1)C(C)(C)C
InChIInChI=1S/C27H44O2Si/c1-10-11-18-24(25(2,3)4)21-27(22-28-26(5,6)29-23-27)19-16-14-12-13-15-17-20-30(7,8)9/h11H,10,12-13,15,19,21-23H2,1-9H3
InChIKeyOOEHVUGJKUKZOG-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-Tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
CID 11808424
[6-Tert-butyl-4,4-bis(methoxymethyl)nona-6,7-dien-1-ynyl]-trimethylsilane
CID 135011635
3-[5-(2-Tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]prop-1-ynyl-trimethylsilane
CID 135047946
Tert-butyl-[4-[5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]but-2-ynoxy]-dimethylsilane
CID 25215765
[(6E)-6-[10-tert-butyl-3,3-dimethyl-9-[(E)-prop-1-enyl]-2,4-dioxaspiro[5.5]undec-9-en-8-ylidene]hex-1-ynyl]-trimethylsilane
CID 102000908
[(6E)-6-[10-tert-butyl-3,3-dimethyl-9-[(Z)-prop-1-enyl]-2,4-dioxaspiro[5.5]undec-9-en-8-ylidene]hex-1-ynyl]-trimethylsilane
CID 102000909
5-(2-Tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
CID 102123510
5-(2-Tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane
CID 102123511

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane?
The IUPAC name of 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane (CID 102000907) is 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane.
What is the SMILES notation for 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane?
The canonical SMILES for 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane is CCC=C=C(CC1(CC#CCCCC#C[Si](C)(C)C)COC(C)(C)OC1)C(C)(C)C.
What is the InChIKey of 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane?
The InChIKey is OOEHVUGJKUKZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2Si/c1-10-11-18-24(25(2,3)4)21-27(22-28-26(5,6)29-23-27)19-16-14-12-13-15-17-20-30(7,8)9/h11H,10,12-13,15,19,21-23H2,1-9H3.
What are the key properties of 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane?
8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane has a molecular weight of 428.73 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane is sourced from PubChem (CID 102000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).