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

C39H76O5Si — CID 91749540

IUPAC[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCC[C@H]1C[C@H]1CCCCC
InChIInChI=1S/C39H76O5Si/c1-6-8-10-11-12-13-14-15-16-19-22-26-30-38(40)42-33-37(34-43-45(3,4)5)44-39(41)31-27-23-20-17-18-21-25-29-36-32-35(36)28-24-9-7-2/h35-37H,6-34H2,1-5H3/t35-,36+,37?/m1/s1
InChIKeyBGLUZVJIXDNICD-DPAUDFPDSA-N
MW653.12 g/mol
LogP12.11
Rot. Bonds33

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

[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate (PubChem CID 91749540) has the molecular formula C39H76O5Si and a molecular weight of 653.12 g/mol. Its IUPAC name is [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate.

Molecular Properties

Compound Name[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate
PubChem CID91749540
Molecular FormulaC39H76O5Si
Molecular Weight653.12 g/mol
Exact Mass652.55
IUPAC Name[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCC[C@H]1C[C@H]1CCCCC
InChIInChI=1S/C39H76O5Si/c1-6-8-10-11-12-13-14-15-16-19-22-26-30-38(40)42-33-37(34-43-45(3,4)5)44-39(41)31-27-23-20-17-18-21-25-29-36-32-35(36)28-24-9-7-2/h35-37H,6-34H2,1-5H3/t35-,36+,37?/m1/s1
InChIKeyBGLUZVJIXDNICD-DPAUDFPDSA-N
XLogP12.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.12
LogP ≤ 512.11
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

1,3-bis(trimethylsilyloxy)propan-2-yl decanoate
CID 552918
1,3-bis(trimethylsilyloxy)propan-2-yl pentadecanoate
CID 91751328
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate?
The IUPAC name of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate (CID 91749540) is [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate.
What is the SMILES notation for [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate?
The canonical SMILES for [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=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] pentadecanoate?
The InChIKey is BGLUZVJIXDNICD-DPAUDFPDSA-N. The full InChI is InChI=1S/C39H76O5Si/c1-6-8-10-11-12-13-14-15-16-19-22-26-30-38(40)42-33-37(34-43-45(3,4)5)44-39(41)31-27-23-20-17-18-21-25-29-36-32-35(36)28-24-9-7-2/h35-37H,6-34H2,1-5H3/t35-,36+,37?/m1/s1.
What are the key properties of [2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate?
[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate has a molecular weight of 653.12 g/mol, XLogP of 12.11, 33 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] pentadecanoate is sourced from PubChem (CID 91749540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).