tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane

C33H62O9 — CID 91495812

IUPACtris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane
SMILESC=CC(C)=O.C=CC(C)=O.C=CC(C)=O.CCCOCCCOCC(COCCCOCCC)OCCCOCCC
InChIInChI=1S/C21H44O6.3C4H6O/c1-4-10-22-13-7-16-25-19-21(27-18-9-15-24-12-6-3)20-26-17-8-14-23-11-5-2;3*1-3-4(2)5/h21H,4-20H2,1-3H3;3*3H,1H2,2H3
InChIKeyHZBVUXPBZRAQCJ-UHFFFAOYSA-N
MW602.85 g/mol
LogP6.14
Rot. Bonds26

About tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane

tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane (PubChem CID 91495812) has the molecular formula C33H62O9 and a molecular weight of 602.85 g/mol. Its IUPAC name is tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane.

Molecular Properties

Compound Nametris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane
PubChem CID91495812
Molecular FormulaC33H62O9
Molecular Weight602.85 g/mol
Exact Mass602.44
IUPAC Nametris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane
SMILESC=CC(C)=O.C=CC(C)=O.C=CC(C)=O.CCCOCCCOCC(COCCCOCCC)OCCCOCCC
InChIInChI=1S/C21H44O6.3C4H6O/c1-4-10-22-13-7-16-25-19-21(27-18-9-15-24-12-6-3)20-26-17-8-14-23-11-5-2;3*1-3-4(2)5/h21H,4-20H2,1-3H3;3*3H,1H2,2H3
InChIKeyHZBVUXPBZRAQCJ-UHFFFAOYSA-N
XLogP6.14
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;ethane
CID 90820063
But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
CID 167606243

Frequently Asked Questions

What is the IUPAC name of tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane?
The IUPAC name of tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane (CID 91495812) is tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane.
What is the SMILES notation for tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane?
The canonical SMILES for tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane is C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.CCCOCCCOCC(COCCCOCCC)OCCCOCCC.
What is the InChIKey of tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane?
The InChIKey is HZBVUXPBZRAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6.3C4H6O/c1-4-10-22-13-7-16-25-19-21(27-18-9-15-24-12-6-3)20-26-17-8-14-23-11-5-2;3*1-3-4(2)5/h21H,4-20H2,1-3H3;3*3H,1H2,2H3.
What are the key properties of tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane?
tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane has a molecular weight of 602.85 g/mol, XLogP of 6.14, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane is sourced from PubChem (CID 91495812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).