but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene

C12H20O2 — CID 160787956

IUPACbut-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
SMILESC=C(C)C(C)=O.C=CC.C=CC(C)=O
InChIInChI=1S/C5H8O.C4H6O.C3H6/c1-4(2)5(3)6;1-3-4(2)5;1-3-2/h1H2,2-3H3;3H,1H2,2H3;3H,1H2,2H3
InChIKeySBLOOMYBVYCGRK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.11
Rot. Bonds2

About but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene

but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene (PubChem CID 160787956) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene.

Molecular Properties

Compound Namebut-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
PubChem CID160787956
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebut-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
SMILESC=C(C)C(C)=O.C=CC.C=CC(C)=O
InChIInChI=1S/C5H8O.C4H6O.C3H6/c1-4(2)5(3)6;1-3-4(2)5;1-3-2/h1H2,2-3H3;3H,1H2,2H3;3H,1H2,2H3
InChIKeySBLOOMYBVYCGRK-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
2-methylprop-1-ene;2-methylprop-2-enoic acid;prop-1-ene;prop-2-enoic acid
CID 162195098
but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
CID 161033234
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
CID 162245902
ethanethioic S-acid;prop-1-ene
CID 174856563
bis(prop-1-ene);prop-2-enoic acid
CID 118194844

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene?
The IUPAC name of but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene (CID 160787956) is but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene.
What is the SMILES notation for but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene?
The canonical SMILES for but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene is C=C(C)C(C)=O.C=CC.C=CC(C)=O.
What is the InChIKey of but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene?
The InChIKey is SBLOOMYBVYCGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H6O.C3H6/c1-4(2)5(3)6;1-3-4(2)5;1-3-2/h1H2,2-3H3;3H,1H2,2H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene?
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene has a molecular weight of 196.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene is sourced from PubChem (CID 160787956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).