2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine

C17H26O3Si — CID 134976993

IUPAC2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine
SMILESC=C(C#CC1=CCCCO[Si]1(C)C)COC1CCCCO1
InChIInChI=1S/C17H26O3Si/c1-15(14-19-17-9-5-6-12-18-17)10-11-16-8-4-7-13-20-21(16,2)3/h8,17H,1,4-7,9,12-14H2,2-3H3
InChIKeyMHSZBRJQYFQDLZ-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.57
Rot. Bonds3

About 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine

2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine (PubChem CID 134976993) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine
PubChem CID134976993
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine
SMILESC=C(C#CC1=CCCCO[Si]1(C)C)COC1CCCCO1
InChIInChI=1S/C17H26O3Si/c1-15(14-19-17-9-5-6-12-18-17)10-11-16-8-4-7-13-20-21(16,2)3/h8,17H,1,4-7,9,12-14H2,2-3H3
InChIKeyMHSZBRJQYFQDLZ-UHFFFAOYSA-N
XLogP3.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[2-[(5Z)-5-[4-(oxan-2-yloxy)but-2-ynylidene]cyclopenten-1-yl]ethynyl]silane
CID 15109366
2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-5H-oxasilole
CID 134976827
2,2-Dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-5,6-dihydrooxasiline
CID 134976992
[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-ynyl]-trimethylsilane
CID 138963665
tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726381
tert-butyl-[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-yl]oxy-dimethylsilane
CID 15726383
trimethyl-[(Z)-8-(oxan-2-yloxy)oct-5-en-1-ynyl]silane
CID 150002070
[(7E,11E)-4-(methoxymethoxy)-4,8,12-trimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoxy]-tri(propan-2-yl)silane
CID 10415169
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
tert-butyl-[(2E)-2-(6-methoxyoxan-3-ylidene)propoxy]-dimethylsilane
CID 11231504
tert-butyl-[(2Z)-2-(6-methoxyoxan-3-ylidene)propoxy]-dimethylsilane
CID 101050827

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine?
The IUPAC name of 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine (CID 134976993) is 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine.
What is the SMILES notation for 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine?
The canonical SMILES for 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine is C=C(C#CC1=CCCCO[Si]1(C)C)COC1CCCCO1.
What is the InChIKey of 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine?
The InChIKey is MHSZBRJQYFQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-15(14-19-17-9-5-6-12-18-17)10-11-16-8-4-7-13-20-21(16,2)3/h8,17H,1,4-7,9,12-14H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine?
2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine has a molecular weight of 306.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine is sourced from PubChem (CID 134976993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).