ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate

C35H60O5Si — CID 173329817

IUPACethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)CC1(O)CCCC(C=CC(CCCCCCCCCC(Oc2ccccc2)O[SiH](C)C)C(C)(C)C)C1
InChIInChI=1S/C35H60O5Si/c1-7-38-32(36)28-35(37)26-18-19-29(27-35)24-25-30(34(2,3)4)20-14-11-9-8-10-12-17-23-33(40-41(5)6)39-31-21-15-13-16-22-31/h13,15-16,21-22,24-25,29-30,33,37,41H,7-12,14,17-20,23,26-28H2,1-6H3
InChIKeyWVSKSTGGBZDQFZ-UHFFFAOYSA-N
MW588.95 g/mol
LogP9.00
Rot. Bonds19

About ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate

ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate (PubChem CID 173329817) has the molecular formula C35H60O5Si and a molecular weight of 588.95 g/mol. Its IUPAC name is ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate
PubChem CID173329817
Molecular FormulaC35H60O5Si
Molecular Weight588.95 g/mol
Exact Mass588.42
IUPAC Nameethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)CC1(O)CCCC(C=CC(CCCCCCCCCC(Oc2ccccc2)O[SiH](C)C)C(C)(C)C)C1
InChIInChI=1S/C35H60O5Si/c1-7-38-32(36)28-35(37)26-18-19-29(27-35)24-25-30(34(2,3)4)20-14-11-9-8-10-12-17-23-33(40-41(5)6)39-31-21-15-13-16-22-31/h13,15-16,21-22,24-25,29-30,33,37,41H,7-12,14,17-20,23,26-28H2,1-6H3
InChIKeyWVSKSTGGBZDQFZ-UHFFFAOYSA-N
XLogP9.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.95
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate (CID 173329817) is ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate is CCOC(=O)CC1(O)CCCC(C=CC(CCCCCCCCCC(Oc2ccccc2)O[SiH](C)C)C(C)(C)C)C1.
What is the InChIKey of ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate?
The InChIKey is WVSKSTGGBZDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O5Si/c1-7-38-32(36)28-35(37)26-18-19-29(27-35)24-25-30(34(2,3)4)20-14-11-9-8-10-12-17-23-33(40-41(5)6)39-31-21-15-13-16-22-31/h13,15-16,21-22,24-25,29-30,33,37,41H,7-12,14,17-20,23,26-28H2,1-6H3.
What are the key properties of ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate?
ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate has a molecular weight of 588.95 g/mol, XLogP of 9.00, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-tert-butyl-13-dimethylsilyloxy-13-phenoxytridec-1-enyl)-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 173329817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).