[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate

C21H29FO7Si — CID 18608428

IUPAC[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate
SMILESCC(=O)O[Si](CCCOC1CCC(c2ccc(F)cc2)CC1)(OC(C)=O)OC(C)=O
InChIInChI=1S/C21H29FO7Si/c1-15(23)27-30(28-16(2)24,29-17(3)25)14-4-13-26-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h5-6,9-10,19,21H,4,7-8,11-14H2,1-3H3
InChIKeyRDQANFBNNXBDKE-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.89
Rot. Bonds9

About [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate

[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate (PubChem CID 18608428) has the molecular formula C21H29FO7Si and a molecular weight of 440.54 g/mol. Its IUPAC name is [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate.

Molecular Properties

Compound Name[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate
PubChem CID18608428
Molecular FormulaC21H29FO7Si
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate
SMILESCC(=O)O[Si](CCCOC1CCC(c2ccc(F)cc2)CC1)(OC(C)=O)OC(C)=O
InChIInChI=1S/C21H29FO7Si/c1-15(23)27-30(28-16(2)24,29-17(3)25)14-4-13-26-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h5-6,9-10,19,21H,4,7-8,11-14H2,1-3H3
InChIKeyRDQANFBNNXBDKE-UHFFFAOYSA-N
XLogP3.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate?
The IUPAC name of [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate (CID 18608428) is [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate.
What is the SMILES notation for [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate?
The canonical SMILES for [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate is CC(=O)O[Si](CCCOC1CCC(c2ccc(F)cc2)CC1)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate?
The InChIKey is RDQANFBNNXBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO7Si/c1-15(23)27-30(28-16(2)24,29-17(3)25)14-4-13-26-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h5-6,9-10,19,21H,4,7-8,11-14H2,1-3H3.
What are the key properties of [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate?
[diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate has a molecular weight of 440.54 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate is sourced from PubChem (CID 18608428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).