[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate

C31H56O4Si2 — CID 101394302

IUPAC[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate
SMILESC=CC1=CC[C@H](C(C)C)[C@@]1(C)CCC(C#C[Si](C)(C)C)(CCC=C(C)C)O[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H56O4Si2/c1-13-28-19-20-29(27(7)8)30(28,9)22-23-31(21-17-18-26(5)6,24-25-36(10,11)12)35-37(32-14-2,33-15-3)34-16-4/h13,18-19,27,29H,1,14-17,20-23H2,2-12H3/t29-,30+,31?/m1/s1
InChIKeyWLYLZBOQAYHJHS-AWZUCMKVSA-N
MW548.96 g/mol
LogP8.49
Rot. Bonds16

About [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate

[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate (PubChem CID 101394302) has the molecular formula C31H56O4Si2 and a molecular weight of 548.96 g/mol. Its IUPAC name is [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate.

Molecular Properties

Compound Name[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate
PubChem CID101394302
Molecular FormulaC31H56O4Si2
Molecular Weight548.96 g/mol
Exact Mass548.37
IUPAC Name[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate
SMILESC=CC1=CC[C@H](C(C)C)[C@@]1(C)CCC(C#C[Si](C)(C)C)(CCC=C(C)C)O[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H56O4Si2/c1-13-28-19-20-29(27(7)8)30(28,9)22-23-31(21-17-18-26(5)6,24-25-36(10,11)12)35-37(32-14-2,33-15-3)34-16-4/h13,18-19,27,29H,1,14-17,20-23H2,2-12H3/t29-,30+,31?/m1/s1
InChIKeyWLYLZBOQAYHJHS-AWZUCMKVSA-N
XLogP8.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate?
The IUPAC name of [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate (CID 101394302) is [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate.
What is the SMILES notation for [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate?
The canonical SMILES for [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate is C=CC1=CC[C@H](C(C)C)[C@@]1(C)CCC(C#C[Si](C)(C)C)(CCC=C(C)C)O[Si](OCC)(OCC)OCC.
What is the InChIKey of [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate?
The InChIKey is WLYLZBOQAYHJHS-AWZUCMKVSA-N. The full InChI is InChI=1S/C31H56O4Si2/c1-13-28-19-20-29(27(7)8)30(28,9)22-23-31(21-17-18-26(5)6,24-25-36(10,11)12)35-37(32-14-2,33-15-3)34-16-4/h13,18-19,27,29H,1,14-17,20-23H2,2-12H3/t29-,30+,31?/m1/s1.
What are the key properties of [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate?
[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate has a molecular weight of 548.96 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-1-trimethylsilyloct-6-en-1-yn-3-yl] triethyl silicate is sourced from PubChem (CID 101394302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).