[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate

C23H42O3Si — CID 11618142

IUPAC[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate
SMILESC=C(C#CC(CCCCC)OC(C)=O)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O3Si/c1-10-11-12-13-23(26-22(9)24)15-14-21(8)16-17-25-27(18(2)3,19(4)5)20(6)7/h18-20,23H,8,10-13,16-17H2,1-7,9H3
InChIKeyOMSASTLFQPXSJU-UHFFFAOYSA-N
MW394.67 g/mol
LogP6.64
Rot. Bonds12

About [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate

[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate (PubChem CID 11618142) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate.

Molecular Properties

Compound Name[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate
PubChem CID11618142
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate
SMILESC=C(C#CC(CCCCC)OC(C)=O)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O3Si/c1-10-11-12-13-23(26-22(9)24)15-14-21(8)16-17-25-27(18(2)3,19(4)5)20(6)7/h18-20,23H,8,10-13,16-17H2,1-7,9H3
InChIKeyOMSASTLFQPXSJU-UHFFFAOYSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate
CID 11827509
4-tri(propan-2-yl)silyloxybutan-2-one
CID 13398602
1-(diethylamino)non-2-yn-4-yl acetate
CID 21317526
3-hydroxyoctan-2-yl acetate
CID 141290768
pentacosan-2-yl acetate
CID 173416941
1-acetyloxytetradecyl acetate
CID 88785738
1-iododecyl acetate
CID 155063034
[(6R)-16-(methoxymethoxy)hexadec-7-yn-6-yl] acetate
CID 11186868
methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
CID 134977491
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
1-hydroxytetradecyl acetate
CID 6365614
1-acetyloxybutyl hexanoate
CID 57134714

Frequently Asked Questions

What is the IUPAC name of [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate?
The IUPAC name of [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate (CID 11618142) is [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate.
What is the SMILES notation for [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate?
The canonical SMILES for [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate is C=C(C#CC(CCCCC)OC(C)=O)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate?
The InChIKey is OMSASTLFQPXSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-10-11-12-13-23(26-22(9)24)15-14-21(8)16-17-25-27(18(2)3,19(4)5)20(6)7/h18-20,23H,8,10-13,16-17H2,1-7,9H3.
What are the key properties of [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate?
[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate has a molecular weight of 394.67 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate is sourced from PubChem (CID 11618142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).