3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one

C17H26O2 — CID 143060139

IUPAC3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one
SMILESC=CC1=C(C=C)C(C)(C)C(=O)C1(C)C.CCC(C)=O
InChIInChI=1S/C13H18O.C4H8O/c1-7-9-10(8-2)13(5,6)11(14)12(9,3)4;1-3-4(2)5/h7-8H,1-2H2,3-6H3;3H2,1-2H3
InChIKeyMLSHEDALAUTSSG-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.28
Rot. Bonds3

About 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one

3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one (PubChem CID 143060139) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one.

Molecular Properties

Compound Name3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one
PubChem CID143060139
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one
SMILESC=CC1=C(C=C)C(C)(C)C(=O)C1(C)C.CCC(C)=O
InChIInChI=1S/C13H18O.C4H8O/c1-7-9-10(8-2)13(5,6)11(14)12(9,3)4;1-3-4(2)5/h7-8H,1-2H2,3-6H3;3H2,1-2H3
InChIKeyMLSHEDALAUTSSG-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;prop-2-enyl acetate
CID 118347758
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
boric acid;butan-2-one
CID 88852757

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one?
The IUPAC name of 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one (CID 143060139) is 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one.
What is the SMILES notation for 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one?
The canonical SMILES for 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one is C=CC1=C(C=C)C(C)(C)C(=O)C1(C)C.CCC(C)=O.
What is the InChIKey of 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one?
The InChIKey is MLSHEDALAUTSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C4H8O/c1-7-9-10(8-2)13(5,6)11(14)12(9,3)4;1-3-4(2)5/h7-8H,1-2H2,3-6H3;3H2,1-2H3.
What are the key properties of 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one?
3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-2,2,5,5-tetramethylcyclopent-3-en-1-one;butan-2-one is sourced from PubChem (CID 143060139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).