CID 87098729

C42H86O3SSi — CID 87098729

IUPAC—
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCCCO[Si]CCC(C)S)OCCCCCCCCCCCC
InChIInChI=1S/C42H86O3SSi/c1-4-6-8-10-12-14-20-24-28-32-37-43-42(44-38-33-29-25-21-15-13-11-9-7-5-2)35-31-27-23-19-17-16-18-22-26-30-34-39-45-47-40-36-41(3)46/h41-42,46H,4-40H2,1-3H3
InChIKeyKKIAVXHLPVPJSA-UHFFFAOYSA-N
MW699.30 g/mol
LogP14.63
Rot. Bonds42

About CID 87098729

CID 87098729 (PubChem CID 87098729) has the molecular formula C42H86O3SSi and a molecular weight of 699.30 g/mol.

Molecular Properties

Compound NameCID 87098729
PubChem CID87098729
Molecular FormulaC42H86O3SSi
Molecular Weight699.30 g/mol
Exact Mass698.61
IUPAC Name—
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCCCO[Si]CCC(C)S)OCCCCCCCCCCCC
InChIInChI=1S/C42H86O3SSi/c1-4-6-8-10-12-14-20-24-28-32-37-43-42(44-38-33-29-25-21-15-13-11-9-7-5-2)35-31-27-23-19-17-16-18-22-26-30-34-39-45-47-40-36-41(3)46/h41-42,46H,4-40H2,1-3H3
InChIKeyKKIAVXHLPVPJSA-UHFFFAOYSA-N
XLogP14.63
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.30
LogP ≤ 514.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 136849296
CID 136849296
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CID 146509943
1-(6-chloro-1-heptoxyhexoxy)heptane
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1-(7-bromo-1-octoxyheptoxy)octane
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Frequently Asked Questions

What is the IUPAC name of CID 87098729?
The IUPAC name of CID 87098729 (CID 87098729) is not available.
What is the SMILES notation for CID 87098729?
The canonical SMILES for CID 87098729 is CCCCCCCCCCCCOC(CCCCCCCCCCCCCO[Si]CCC(C)S)OCCCCCCCCCCCC.
What is the InChIKey of CID 87098729?
The InChIKey is KKIAVXHLPVPJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O3SSi/c1-4-6-8-10-12-14-20-24-28-32-37-43-42(44-38-33-29-25-21-15-13-11-9-7-5-2)35-31-27-23-19-17-16-18-22-26-30-34-39-45-47-40-36-41(3)46/h41-42,46H,4-40H2,1-3H3.
What are the key properties of CID 87098729?
CID 87098729 has a molecular weight of 699.30 g/mol, XLogP of 14.63, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87098729 is sourced from PubChem (CID 87098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).