butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one

C17H30O4 — CID 157357087

IUPACbutan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
SMILESC/C=C/C(C)=O.C/C=C/C(C)=O.CC(C)=O.CCC(C)=O
InChIInChI=1S/2C5H8O.C4H8O.C3H6O/c2*1-3-4-5(2)6;1-3-4(2)5;1-3(2)4/h2*3-4H,1-2H3;3H2,1-2H3;1-2H3/b2*4-3+;;
InChIKeyBIFFZAALBWMWCA-XHTSQIMGSA-N
MW298.42 g/mol
LogP3.88
Rot. Bonds3

About butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one

butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one (PubChem CID 157357087) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one.

Molecular Properties

Compound Namebutan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
PubChem CID157357087
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namebutan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
SMILESC/C=C/C(C)=O.C/C=C/C(C)=O.CC(C)=O.CCC(C)=O
InChIInChI=1S/2C5H8O.C4H8O.C3H6O/c2*1-3-4-5(2)6;1-3-4(2)5;1-3(2)4/h2*3-4H,1-2H3;3H2,1-2H3;1-2H3/b2*4-3+;;
InChIKeyBIFFZAALBWMWCA-XHTSQIMGSA-N
XLogP3.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pent-3-en-2-one
CID 12248
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
butane;bis(butan-2-one);but-2-ene
CID 158283643
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
bis(butan-2-one);methane
CID 160665705
hepta-2,5-dien-4-one
CID 54179619
butan-2-one;ethane
CID 158905935
butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium
CID 157182641
butan-2-one;4-methylpent-3-en-2-one
CID 87594966
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
acetylene;butan-2-one
CID 145415849

Frequently Asked Questions

What is the IUPAC name of butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one?
The IUPAC name of butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one (CID 157357087) is butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one.
What is the SMILES notation for butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one?
The canonical SMILES for butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one is C/C=C/C(C)=O.C/C=C/C(C)=O.CC(C)=O.CCC(C)=O.
What is the InChIKey of butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one?
The InChIKey is BIFFZAALBWMWCA-XHTSQIMGSA-N. The full InChI is InChI=1S/2C5H8O.C4H8O.C3H6O/c2*1-3-4-5(2)6;1-3-4(2)5;1-3(2)4/h2*3-4H,1-2H3;3H2,1-2H3;1-2H3/b2*4-3+;;.
What are the key properties of butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one?
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one is sourced from PubChem (CID 157357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).