CID 175031688

C27H54O5SSi — CID 175031688

IUPAC—
SMILESCC(=O)S.CCCCC[Si]OC(=O)CCCCCCCCCCCCCCCCC(OC)OC
InChIInChI=1S/C25H50O4Si.C2H4OS/c1-4-5-20-23-30-29-24(26)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-25(27-2)28-3;1-2(3)4/h25H,4-23H2,1-3H3;1H3,(H,3,4)
InChIKeyQZRGDCGUMBWEGS-UHFFFAOYSA-N
MW518.88 g/mol
LogP8.08
Rot. Bonds24

About CID 175031688

CID 175031688 (PubChem CID 175031688) has the molecular formula C27H54O5SSi and a molecular weight of 518.88 g/mol.

Molecular Properties

Compound NameCID 175031688
PubChem CID175031688
Molecular FormulaC27H54O5SSi
Molecular Weight518.88 g/mol
Exact Mass518.35
IUPAC Name—
SMILESCC(=O)S.CCCCC[Si]OC(=O)CCCCCCCCCCCCCCCCC(OC)OC
InChIInChI=1S/C25H50O4Si.C2H4OS/c1-4-5-20-23-30-29-24(26)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-25(27-2)28-3;1-2(3)4/h25H,4-23H2,1-3H3;1H3,(H,3,4)
InChIKeyQZRGDCGUMBWEGS-UHFFFAOYSA-N
XLogP8.08
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1,1-dimethoxytetradecane
CID 13265409
1-methoxypropyl octadecanoate
CID 20514350
1-acetyloxydecyl heptanoate
CID 87914473
methyl (13R)-13-methoxynonadecanoate
CID 163048020
1-decanoyloxybutyl decanoate
CID 141030652
methyl 10-iodooctadecanoate
CID 15157108

Frequently Asked Questions

What is the IUPAC name of CID 175031688?
The IUPAC name of CID 175031688 (CID 175031688) is not available.
What is the SMILES notation for CID 175031688?
The canonical SMILES for CID 175031688 is CC(=O)S.CCCCC[Si]OC(=O)CCCCCCCCCCCCCCCCC(OC)OC.
What is the InChIKey of CID 175031688?
The InChIKey is QZRGDCGUMBWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4Si.C2H4OS/c1-4-5-20-23-30-29-24(26)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-25(27-2)28-3;1-2(3)4/h25H,4-23H2,1-3H3;1H3,(H,3,4).
What are the key properties of CID 175031688?
CID 175031688 has a molecular weight of 518.88 g/mol, XLogP of 8.08, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175031688 is sourced from PubChem (CID 175031688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).