tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate

C21H40O3Si — CID 162401343

IUPACtri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate
SMILESCC(C)[Si](OC(=O)CCCCC1(C)CCCC(=O)C1)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-16(2)25(17(3)4,18(5)6)24-20(23)12-8-9-13-21(7)14-10-11-19(22)15-21/h16-18H,8-15H2,1-7H3
InChIKeyKOWFQRQVYMLXIY-UHFFFAOYSA-N
MW368.63 g/mol
LogP6.41
Rot. Bonds9

About tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate

tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate (PubChem CID 162401343) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate
PubChem CID162401343
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nametri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate
SMILESCC(C)[Si](OC(=O)CCCCC1(C)CCCC(=O)C1)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-16(2)25(17(3)4,18(5)6)24-20(23)12-8-9-13-21(7)14-10-11-19(22)15-21/h16-18H,8-15H2,1-7H3
InChIKeyKOWFQRQVYMLXIY-UHFFFAOYSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.41
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'}

Analyze tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate?
The IUPAC name of tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate (CID 162401343) is tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate.
What is the SMILES notation for tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate?
The canonical SMILES for tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate is CC(C)[Si](OC(=O)CCCCC1(C)CCCC(=O)C1)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate?
The InChIKey is KOWFQRQVYMLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-16(2)25(17(3)4,18(5)6)24-20(23)12-8-9-13-21(7)14-10-11-19(22)15-21/h16-18H,8-15H2,1-7H3.
What are the key properties of tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate?
tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate has a molecular weight of 368.63 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl 5-(1-methyl-3-oxocyclohexyl)pentanoate is sourced from PubChem (CID 162401343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).