[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate

C20H31ClO4Si — CID 59743070

IUPAC[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate
SMILESC=CC[C@@H](C)OC(=O)c1c(OCOCC[Si](C)(C)C)cc(C)c(Cl)c1C
InChIInChI=1S/C20H31ClO4Si/c1-8-9-15(3)25-20(22)18-16(4)19(21)14(2)12-17(18)24-13-23-10-11-26(5,6)7/h8,12,15H,1,9-11,13H2,2-7H3/t15-/m1/s1
InChIKeyAJPYOGSDBUZECU-OAHLLOKOSA-N
MW399.00 g/mol
LogP5.77
Rot. Bonds10

About [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate

[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate (PubChem CID 59743070) has the molecular formula C20H31ClO4Si and a molecular weight of 399.00 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate
PubChem CID59743070
Molecular FormulaC20H31ClO4Si
Molecular Weight399.00 g/mol
Exact Mass398.17
IUPAC Name[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate
SMILESC=CC[C@@H](C)OC(=O)c1c(OCOCC[Si](C)(C)C)cc(C)c(Cl)c1C
InChIInChI=1S/C20H31ClO4Si/c1-8-9-15(3)25-20(22)18-16(4)19(21)14(2)12-17(18)24-13-23-10-11-26(5,6)7/h8,12,15H,1,9-11,13H2,2-7H3/t15-/m1/s1
InChIKeyAJPYOGSDBUZECU-OAHLLOKOSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.00
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate?
The IUPAC name of [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate (CID 59743070) is [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate.
What is the SMILES notation for [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate?
The canonical SMILES for [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate is C=CC[C@@H](C)OC(=O)c1c(OCOCC[Si](C)(C)C)cc(C)c(Cl)c1C.
What is the InChIKey of [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate?
The InChIKey is AJPYOGSDBUZECU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31ClO4Si/c1-8-9-15(3)25-20(22)18-16(4)19(21)14(2)12-17(18)24-13-23-10-11-26(5,6)7/h8,12,15H,1,9-11,13H2,2-7H3/t15-/m1/s1.
What are the key properties of [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate?
[(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate has a molecular weight of 399.00 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pent-4-en-2-yl] 3-chloro-2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzoate is sourced from PubChem (CID 59743070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).