methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate

C26H42O4Si — CID 11669503

IUPACmethyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
SMILESCCCCCOc1ccccc1[C@@H](CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O4Si/c1-8-9-16-21-29-23-18-15-14-17-22(23)24(30-31(6,7)26(2,3)4)19-12-10-11-13-20-25(27)28-5/h14-15,17-18,24H,8-9,11,13,16,19-21H2,1-7H3/t24-/m1/s1
InChIKeyHSTPDIOADYROCV-XMMPIXPASA-N
MW446.70 g/mol
LogP7.06
Rot. Bonds12

About methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate

methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate (PubChem CID 11669503) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate.

Molecular Properties

Compound Namemethyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
PubChem CID11669503
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Namemethyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
SMILESCCCCCOc1ccccc1[C@@H](CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O4Si/c1-8-9-16-21-29-23-18-15-14-17-22(23)24(30-31(6,7)26(2,3)4)19-12-10-11-13-20-25(27)28-5/h14-15,17-18,24H,8-9,11,13,16,19-21H2,1-7H3/t24-/m1/s1
InChIKeyHSTPDIOADYROCV-XMMPIXPASA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 57.06
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
CID 11645813
methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
CID 134976599
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 146425299
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
CID 23684920
1-chloro-1-(2-hexoxyphenyl)butan-2-one
CID 82160760
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
methyl 3-[5-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]furan-2-yl]propanoate
CID 58974298
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
CID 11588094

Frequently Asked Questions

What is the IUPAC name of methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The IUPAC name of methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate (CID 11669503) is methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate.
What is the SMILES notation for methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The canonical SMILES for methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate is CCCCCOc1ccccc1[C@@H](CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The InChIKey is HSTPDIOADYROCV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H42O4Si/c1-8-9-16-21-29-23-18-15-14-17-22(23)24(30-31(6,7)26(2,3)4)19-12-10-11-13-20-25(27)28-5/h14-15,17-18,24H,8-9,11,13,16,19-21H2,1-7H3/t24-/m1/s1.
What are the key properties of methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate?
methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate has a molecular weight of 446.70 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate is sourced from PubChem (CID 11669503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).