CID 173124581

C34H69O6S3Sn — CID 173124581

IUPAC—
SMILESCC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.C[Sn]
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;;/h3*10,14H,3-9H2,1-2H3;1H3;
InChIKeyCESDZHAKBBTCHE-UHFFFAOYSA-N
MW788.83 g/mol
LogP9.40
Rot. Bonds24

About CID 173124581

CID 173124581 (PubChem CID 173124581) has the molecular formula C34H69O6S3Sn and a molecular weight of 788.83 g/mol.

Molecular Properties

Compound NameCID 173124581
PubChem CID173124581
Molecular FormulaC34H69O6S3Sn
Molecular Weight788.83 g/mol
Exact Mass789.33
IUPAC Name—
SMILESCC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.C[Sn]
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;;/h3*10,14H,3-9H2,1-2H3;1H3;
InChIKeyCESDZHAKBBTCHE-UHFFFAOYSA-N
XLogP9.40
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of CID 173124581?
The IUPAC name of CID 173124581 (CID 173124581) is not available.
What is the SMILES notation for CID 173124581?
The canonical SMILES for CID 173124581 is CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CCS.C[Sn].
What is the InChIKey of CID 173124581?
The InChIKey is CESDZHAKBBTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H22O2S.CH3.Sn/c3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;;/h3*10,14H,3-9H2,1-2H3;1H3;.
What are the key properties of CID 173124581?
CID 173124581 has a molecular weight of 788.83 g/mol, XLogP of 9.40, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173124581 is sourced from PubChem (CID 173124581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).