[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate

C39H76O5Si — CID 91749533

IUPAC[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate
SMILESCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O5Si/c1-7-9-21-27-35-31-36(35)28-23-18-14-12-16-19-24-29-38(40)42-32-37(33-43-45(4,5)6)44-39(41)30-25-20-15-11-10-13-17-22-26-34(3)8-2/h34-37H,7-33H2,1-6H3/t34?,35-,36+,37?/m0/s1
InChIKeyMDUDUPUONRABCH-SHRDYFTOSA-N
MW653.12 g/mol
LogP11.97
Rot. Bonds32

About [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate

[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate (PubChem CID 91749533) has the molecular formula C39H76O5Si and a molecular weight of 653.12 g/mol. Its IUPAC name is [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate.

Molecular Properties

Compound Name[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate
PubChem CID91749533
Molecular FormulaC39H76O5Si
Molecular Weight653.12 g/mol
Exact Mass652.55
IUPAC Name[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate
SMILESCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O5Si/c1-7-9-21-27-35-31-36(35)28-23-18-14-12-16-19-24-29-38(40)42-32-37(33-43-45(4,5)6)44-39(41)30-25-20-15-11-10-13-17-22-26-34(3)8-2/h34-37H,7-33H2,1-6H3/t34?,35-,36+,37?/m0/s1
InChIKeyMDUDUPUONRABCH-SHRDYFTOSA-N
XLogP11.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.12
LogP ≤ 511.97
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 [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate?
The IUPAC name of [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate (CID 91749533) is [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate.
What is the SMILES notation for [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate?
The canonical SMILES for [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate is CCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate?
The InChIKey is MDUDUPUONRABCH-SHRDYFTOSA-N. The full InChI is InChI=1S/C39H76O5Si/c1-7-9-21-27-35-31-36(35)28-23-18-14-12-16-19-24-29-38(40)42-32-37(33-43-45(4,5)6)44-39(41)30-25-20-15-11-10-13-17-22-26-34(3)8-2/h34-37H,7-33H2,1-6H3/t34?,35-,36+,37?/m0/s1.
What are the key properties of [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate?
[1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate has a molecular weight of 653.12 g/mol, XLogP of 11.97, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-[(1R,2S)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 91749533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).