tri(propan-2-yl)silyl 2,3-dimethylheptanoate

C18H38O2Si — CID 13040643

IUPACtri(propan-2-yl)silyl 2,3-dimethylheptanoate
SMILESCCCCC(C)C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H38O2Si/c1-10-11-12-16(8)17(9)18(19)20-21(13(2)3,14(4)5)15(6)7/h13-17H,10-12H2,1-9H3
InChIKeyIVIJGBBYVLHIAU-UHFFFAOYSA-N
MW314.59 g/mol
LogP6.17
Rot. Bonds9

About tri(propan-2-yl)silyl 2,3-dimethylheptanoate

tri(propan-2-yl)silyl 2,3-dimethylheptanoate (PubChem CID 13040643) has the molecular formula C18H38O2Si and a molecular weight of 314.59 g/mol. Its IUPAC name is tri(propan-2-yl)silyl 2,3-dimethylheptanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl 2,3-dimethylheptanoate
PubChem CID13040643
Molecular FormulaC18H38O2Si
Molecular Weight314.59 g/mol
Exact Mass314.26
IUPAC Nametri(propan-2-yl)silyl 2,3-dimethylheptanoate
SMILESCCCCC(C)C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H38O2Si/c1-10-11-12-16(8)17(9)18(19)20-21(13(2)3,14(4)5)15(6)7/h13-17H,10-12H2,1-9H3
InChIKeyIVIJGBBYVLHIAU-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl 2,3-dimethylheptanoate?
The IUPAC name of tri(propan-2-yl)silyl 2,3-dimethylheptanoate (CID 13040643) is tri(propan-2-yl)silyl 2,3-dimethylheptanoate.
What is the SMILES notation for tri(propan-2-yl)silyl 2,3-dimethylheptanoate?
The canonical SMILES for tri(propan-2-yl)silyl 2,3-dimethylheptanoate is CCCCC(C)C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyl 2,3-dimethylheptanoate?
The InChIKey is IVIJGBBYVLHIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2Si/c1-10-11-12-16(8)17(9)18(19)20-21(13(2)3,14(4)5)15(6)7/h13-17H,10-12H2,1-9H3.
What are the key properties of tri(propan-2-yl)silyl 2,3-dimethylheptanoate?
tri(propan-2-yl)silyl 2,3-dimethylheptanoate has a molecular weight of 314.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl 2,3-dimethylheptanoate is sourced from PubChem (CID 13040643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).