butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one

C22H40O7 — CID 158223681

IUPACbutan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one
SMILESC.C=CCC(C)=O.CC(=O)CC(C)=O.CC(=O)CC=O.CC(C)=O.CCC(C)=O
InChIInChI=1S/C5H8O2.C5H8O.C4H6O2.C4H8O.C3H6O.CH4/c1-4(6)3-5(2)7;1-3-4-5(2)6;1-4(6)2-3-5;1-3-4(2)5;1-3(2)4;/h3H2,1-2H3;3H,1,4H2,2H3;3H,2H2,1H3;3H2,1-2H3;1-2H3;1H4
InChIKeyGDNVTRLMNYFESD-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.09
Rot. Bonds7

About butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one

butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one (PubChem CID 158223681) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one.

Molecular Properties

Compound Namebutan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one
PubChem CID158223681
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Namebutan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one
SMILESC.C=CCC(C)=O.CC(=O)CC(C)=O.CC(=O)CC=O.CC(C)=O.CCC(C)=O
InChIInChI=1S/C5H8O2.C5H8O.C4H6O2.C4H8O.C3H6O.CH4/c1-4(6)3-5(2)7;1-3-4-5(2)6;1-4(6)2-3-5;1-3-4(2)5;1-3(2)4;/h3H2,1-2H3;3H,1,4H2,2H3;3H,2H2,1H3;3H2,1-2H3;1-2H3;1H4
InChIKeyGDNVTRLMNYFESD-UHFFFAOYSA-N
XLogP4.09
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(213C)pent-4-en-2-one
CID 173180315
calcium;hydride;pent-4-en-2-one
CID 174750875
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
dihydroxy(oxo)silane;pent-4-en-2-one
CID 88814278
bis(butan-2-one);methane
CID 160665705
butan-2-one;methanol;hydrate
CID 18949731
cerium;pentane-2,4-dione;hydrate
CID 86734909
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994

Frequently Asked Questions

What is the IUPAC name of butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one?
The IUPAC name of butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one (CID 158223681) is butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one.
What is the SMILES notation for butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one?
The canonical SMILES for butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one is C.C=CCC(C)=O.CC(=O)CC(C)=O.CC(=O)CC=O.CC(C)=O.CCC(C)=O.
What is the InChIKey of butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one?
The InChIKey is GDNVTRLMNYFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C5H8O.C4H6O2.C4H8O.C3H6O.CH4/c1-4(6)3-5(2)7;1-3-4-5(2)6;1-4(6)2-3-5;1-3-4(2)5;1-3(2)4;/h3H2,1-2H3;3H,1,4H2,2H3;3H,2H2,1H3;3H2,1-2H3;1-2H3;1H4.
What are the key properties of butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one?
butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one has a molecular weight of 416.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one is sourced from PubChem (CID 158223681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).