acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene

C165H366O15S3Se3 — CID 158068133

IUPACacetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene
SMILESC#CC.C#CC.C#CC.C=CC.C=CC.C=CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC=O.CC=O.CC=O.CCC.CCC.CCC.CO.CO.CO.COC.COC.COC.CSC.CSC.CSC.C[Se]c1ccccc1.C[Se]c1ccccc1.C[Se]c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8Se.3C7H8.3C5H12.3C4H10.3C3H8.3C3H6.3C3H4.3C2H4O2.3C2H6O.3C2H4O.3C2H6S.21C2H6.3CH4O/c3*1-8-7-5-3-2-4-6-7;3*1-7-5-3-2-4-6-7;3*1-5(2,3)4;3*1-4(2)3;9*1-3-2;3*1-2(3)4;3*1-3-2;3*1-2-3;3*1-3-2;24*1-2/h3*2-6H,1H3;3*2-6H,1H3;3*1-4H3;3*4H,1-3H3;3*3H2,1-2H3;3*3H,1H2,2H3;3*1H,2H3;3*1H3,(H,3,4);3*1-2H3;3*2H,1H3;3*1-2H3;21*1-2H3;3*2H,1H3
InChIKeyCDSRMENMLLTDTR-UHFFFAOYSA-N
MW2923.81 g/mol
LogP55.06
Rot. Bonds3

About acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene

acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene (PubChem CID 158068133) has the molecular formula C165H366O15S3Se3 and a molecular weight of 2923.81 g/mol. Its IUPAC name is acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene
PubChem CID158068133
Molecular FormulaC165H366O15S3Se3
Molecular Weight2923.81 g/mol
Exact Mass2924.45
IUPAC Nameacetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene
SMILESC#CC.C#CC.C#CC.C=CC.C=CC.C=CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC=O.CC=O.CC=O.CCC.CCC.CCC.CO.CO.CO.COC.COC.COC.CSC.CSC.CSC.C[Se]c1ccccc1.C[Se]c1ccccc1.C[Se]c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8Se.3C7H8.3C5H12.3C4H10.3C3H8.3C3H6.3C3H4.3C2H4O2.3C2H6O.3C2H4O.3C2H6S.21C2H6.3CH4O/c3*1-8-7-5-3-2-4-6-7;3*1-7-5-3-2-4-6-7;3*1-5(2,3)4;3*1-4(2)3;9*1-3-2;3*1-2(3)4;3*1-3-2;3*1-2-3;3*1-3-2;24*1-2/h3*2-6H,1H3;3*2-6H,1H3;3*1-4H3;3*4H,1-3H3;3*3H2,1-2H3;3*3H,1H2,2H3;3*1H,2H3;3*1H3,(H,3,4);3*1-2H3;3*2H,1H3;3*1-2H3;21*1-2H3;3*2H,1H3
InChIKeyCDSRMENMLLTDTR-UHFFFAOYSA-N
XLogP55.06
TPSA251.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002923.81
LogP ≤ 555.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene?
The IUPAC name of acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene (CID 158068133) is acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene.
What is the SMILES notation for acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene?
The canonical SMILES for acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene is C#CC.C#CC.C#CC.C=CC.C=CC.C=CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC=O.CC=O.CC=O.CCC.CCC.CCC.CO.CO.CO.COC.COC.COC.CSC.CSC.CSC.C[Se]c1ccccc1.C[Se]c1ccccc1.C[Se]c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene?
The InChIKey is CDSRMENMLLTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8Se.3C7H8.3C5H12.3C4H10.3C3H8.3C3H6.3C3H4.3C2H4O2.3C2H6O.3C2H4O.3C2H6S.21C2H6.3CH4O/c3*1-8-7-5-3-2-4-6-7;3*1-7-5-3-2-4-6-7;3*1-5(2,3)4;3*1-4(2)3;9*1-3-2;3*1-2(3)4;3*1-3-2;3*1-2-3;3*1-3-2;24*1-2/h3*2-6H,1H3;3*2-6H,1H3;3*1-4H3;3*4H,1-3H3;3*3H2,1-2H3;3*3H,1H2,2H3;3*1H,2H3;3*1H3,(H,3,4);3*1-2H3;3*2H,1H3;3*1-2H3;21*1-2H3;3*2H,1H3.
What are the key properties of acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene?
acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene has a molecular weight of 2923.81 g/mol, XLogP of 55.06, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene is sourced from PubChem (CID 158068133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).