CID 173421919

C42H78O6S3Sb — CID 173421919

IUPAC—
SMILESCCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.[Sb]
InChIInChI=1S/3C14H26O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14(15)16-12-13-17;/h3*13H,2-12H2,1H3;
InChIKeyNHSBONFVSUDJJW-UHFFFAOYSA-N
MW897.04 g/mol
LogP12.97
Rot. Bonds36

About CID 173421919

CID 173421919 (PubChem CID 173421919) has the molecular formula C42H78O6S3Sb and a molecular weight of 897.04 g/mol.

Molecular Properties

Compound NameCID 173421919
PubChem CID173421919
Molecular FormulaC42H78O6S3Sb
Molecular Weight897.04 g/mol
Exact Mass895.40
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.[Sb]
InChIInChI=1S/3C14H26O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14(15)16-12-13-17;/h3*13H,2-12H2,1H3;
InChIKeyNHSBONFVSUDJJW-UHFFFAOYSA-N
XLogP12.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.04
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
but-2-enyl octanoate
CID 141242223
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] decanoate
CID 88564768
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of CID 173421919?
The IUPAC name of CID 173421919 (CID 173421919) is not available.
What is the SMILES notation for CID 173421919?
The canonical SMILES for CID 173421919 is CCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.CCCCCCCCCCCC(=O)OCC=S.[Sb].
What is the InChIKey of CID 173421919?
The InChIKey is NHSBONFVSUDJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H26O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-14(15)16-12-13-17;/h3*13H,2-12H2,1H3;.
What are the key properties of CID 173421919?
CID 173421919 has a molecular weight of 897.04 g/mol, XLogP of 12.97, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173421919 is sourced from PubChem (CID 173421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).