hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)

C39H60O9 — CID 157464635

IUPAChexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
SMILESC=C(C)C(C)=O.C=C(C)C(C)=O.C=C(C)C(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O
InChIInChI=1S/3C5H8O.6C4H6O/c3*1-4(2)5(3)6;6*1-3-4(2)5/h3*1H2,2-3H3;6*3H,1H2,2H3
InChIKeyBUICENDEBCIQGK-UHFFFAOYSA-N
MW672.90 g/mol
LogP8.02
Rot. Bonds9

About hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)

hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one) (PubChem CID 157464635) has the molecular formula C39H60O9 and a molecular weight of 672.90 g/mol. Its IUPAC name is hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one).

Molecular Properties

Compound Namehexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
PubChem CID157464635
Molecular FormulaC39H60O9
Molecular Weight672.90 g/mol
Exact Mass672.42
IUPAC Namehexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
SMILESC=C(C)C(C)=O.C=C(C)C(C)=O.C=C(C)C(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O
InChIInChI=1S/3C5H8O.6C4H6O/c3*1-4(2)5(3)6;6*1-3-4(2)5/h3*1H2,2-3H3;6*3H,1H2,2H3
InChIKeyBUICENDEBCIQGK-UHFFFAOYSA-N
XLogP8.02
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)?
The IUPAC name of hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one) (CID 157464635) is hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one).
What is the SMILES notation for hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)?
The canonical SMILES for hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one) is C=C(C)C(C)=O.C=C(C)C(C)=O.C=C(C)C(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.C=CC(C)=O.
What is the InChIKey of hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)?
The InChIKey is BUICENDEBCIQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O.6C4H6O/c3*1-4(2)5(3)6;6*1-3-4(2)5/h3*1H2,2-3H3;6*3H,1H2,2H3.
What are the key properties of hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)?
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one) has a molecular weight of 672.90 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one) is sourced from PubChem (CID 157464635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).