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'}

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

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Related Compounds

Phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate
CID 134950082
Tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate
CID 15375050
ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate
CID 19042237
2,6-Dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid
CID 20675682
(4-Methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074436
2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid
CID 22074457
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074459
2-[3-[3-[Tert-butyl(dimethyl)silyl]oxy-6-phenoxyhex-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 53926343
Tert-butyl 5-[3-(benzyloxy)phenyl]-3-cyclopentyl-3-hydroxypentanoate
CID 53999177
2-[1-Hydroxy-3-(3-hydroxy-13-phenoxytridec-1-enyl)cyclohexyl]acetic acid
CID 54293146
2-[3-[3-[Tert-butyl(dimethyl)silyl]oxy-13-phenoxytridec-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 54461230

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).