1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate

C37H75NO5Si — CID 176613721

IUPAC1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate
SMILESCCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCNCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C37H75NO5Si/c1-8-10-12-22-28-40-31-34(32-41-29-23-13-11-9-2)42-36(39)26-20-15-14-16-21-27-38-30-35(33-24-18-17-19-25-33)43-44(6,7)37(3,4)5/h33-35,38H,8-32H2,1-7H3
InChIKeyXIQRSMCMBZCKJD-UHFFFAOYSA-N
MW642.10 g/mol
LogP9.99
Rot. Bonds28

About 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate

1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate (PubChem CID 176613721) has the molecular formula C37H75NO5Si and a molecular weight of 642.10 g/mol. Its IUPAC name is 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate.

Molecular Properties

Compound Name1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate
PubChem CID176613721
Molecular FormulaC37H75NO5Si
Molecular Weight642.10 g/mol
Exact Mass641.54
IUPAC Name1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate
SMILESCCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCNCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C37H75NO5Si/c1-8-10-12-22-28-40-31-34(32-41-29-23-13-11-9-2)42-36(39)26-20-15-14-16-21-27-38-30-35(33-24-18-17-19-25-33)43-44(6,7)37(3,4)5/h33-35,38H,8-32H2,1-7H3
InChIKeyXIQRSMCMBZCKJD-UHFFFAOYSA-N
XLogP9.99
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.10
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate with MolForge

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Related Compounds

1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
1-cycloheptylethyl undecanoate
CID 173328758
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
1-cyclohexylethyl tridecanoate
CID 173328864
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
CID 129037244
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate?
The IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate (CID 176613721) is 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate.
What is the SMILES notation for 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate?
The canonical SMILES for 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate is CCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCNCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate?
The InChIKey is XIQRSMCMBZCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO5Si/c1-8-10-12-22-28-40-31-34(32-41-29-23-13-11-9-2)42-36(39)26-20-15-14-16-21-27-38-30-35(33-24-18-17-19-25-33)43-44(6,7)37(3,4)5/h33-35,38H,8-32H2,1-7H3.
What are the key properties of 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate?
1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate has a molecular weight of 642.10 g/mol, XLogP of 9.99, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexoxypropan-2-yl 8-[[2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylethyl]amino]octanoate is sourced from PubChem (CID 176613721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).