methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate

C31H60O3Si — CID 174060515

IUPACmethyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C31H60O3Si/c1-26-27(31(5,6)25-24-28(26)34-35(8,9)30(2,3)4)22-20-18-16-14-12-10-11-13-15-17-19-21-23-29(32)33-7/h28H,10-25H2,1-9H3
InChIKeyZTMXEUJJRNCMRJ-UHFFFAOYSA-N
MW508.90 g/mol
LogP10.15
Rot. Bonds17

About methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate

methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate (PubChem CID 174060515) has the molecular formula C31H60O3Si and a molecular weight of 508.90 g/mol. Its IUPAC name is methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate.

Molecular Properties

Compound Namemethyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate
PubChem CID174060515
Molecular FormulaC31H60O3Si
Molecular Weight508.90 g/mol
Exact Mass508.43
IUPAC Namemethyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C31H60O3Si/c1-26-27(31(5,6)25-24-28(26)34-35(8,9)30(2,3)4)22-20-18-16-14-12-10-11-13-15-17-19-21-23-29(32)33-7/h28H,10-25H2,1-9H3
InChIKeyZTMXEUJJRNCMRJ-UHFFFAOYSA-N
XLogP10.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.90
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate?
The IUPAC name of methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate (CID 174060515) is methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate.
What is the SMILES notation for methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate?
The canonical SMILES for methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate is COC(=O)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C.
What is the InChIKey of methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate?
The InChIKey is ZTMXEUJJRNCMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3Si/c1-26-27(31(5,6)25-24-28(26)34-35(8,9)30(2,3)4)22-20-18-16-14-12-10-11-13-15-17-19-21-23-29(32)33-7/h28H,10-25H2,1-9H3.
What are the key properties of methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate?
methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate has a molecular weight of 508.90 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate is sourced from PubChem (CID 174060515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).