[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate

C38H74O5Si — CID 91749536

IUPAC[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCC[C@H]1C[C@H]1CCCCC
InChIInChI=1S/C38H74O5Si/c1-6-8-10-11-12-13-14-15-18-21-25-29-37(39)41-32-36(33-42-44(3,4)5)43-38(40)30-26-22-19-16-17-20-24-28-35-31-34(35)27-23-9-7-2/h34-36H,6-33H2,1-5H3/t34-,35+,36?/m1/s1
InChIKeyLKIDMESDAIOJMR-RPJSAADJSA-N
MW639.09 g/mol
LogP11.72
Rot. Bonds32

About [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate

[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate (PubChem CID 91749536) has the molecular formula C38H74O5Si and a molecular weight of 639.09 g/mol. Its IUPAC name is [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate
PubChem CID91749536
Molecular FormulaC38H74O5Si
Molecular Weight639.09 g/mol
Exact Mass638.53
IUPAC Name[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCC[C@H]1C[C@H]1CCCCC
InChIInChI=1S/C38H74O5Si/c1-6-8-10-11-12-13-14-15-18-21-25-29-37(39)41-32-36(33-42-44(3,4)5)43-38(40)30-26-22-19-16-17-20-24-28-35-31-34(35)27-23-9-7-2/h34-36H,6-33H2,1-5H3/t34-,35+,36?/m1/s1
InChIKeyLKIDMESDAIOJMR-RPJSAADJSA-N
XLogP11.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.09
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triisostearin
CID 168634
Polyglyceryl-2 Tetraisostearate
CID 102523418
Isohexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
CID 111921
Triheptylundecanoin
CID 15789864
[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
CID 131778213
[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate
CID 131778247
[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate
CID 131770489
[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate
CID 131770490
[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131770491
[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate
CID 131770492
TG(i-20:0/a-17:0/i-24:0)[rac]
CID 131770493
[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131770494

Frequently Asked Questions

What is the IUPAC name of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate?
The IUPAC name of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate (CID 91749536) is [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate.
What is the SMILES notation for [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate?
The canonical SMILES for [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCC[C@H]1C[C@H]1CCCCC.
What is the InChIKey of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate?
The InChIKey is LKIDMESDAIOJMR-RPJSAADJSA-N. The full InChI is InChI=1S/C38H74O5Si/c1-6-8-10-11-12-13-14-15-18-21-25-29-37(39)41-32-36(33-42-44(3,4)5)43-38(40)30-26-22-19-16-17-20-24-28-35-31-34(35)27-23-9-7-2/h34-36H,6-33H2,1-5H3/t34-,35+,36?/m1/s1.
What are the key properties of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate?
[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate has a molecular weight of 639.09 g/mol, XLogP of 11.72, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] tetradecanoate is sourced from PubChem (CID 91749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).