3-methylbut-3-en-2-one;prop-2-enal

C8H12O2 — CID 118509414

IUPAC3-methylbut-3-en-2-one;prop-2-enal
SMILESC=C(C)C(C)=O.C=CC=O
InChIInChI=1S/C5H8O.C3H4O/c1-4(2)5(3)6;1-2-3-4/h1H2,2-3H3;2-3H,1H2
InChIKeyUEDZNMHVJYXMQY-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds2

About 3-methylbut-3-en-2-one;prop-2-enal

3-methylbut-3-en-2-one;prop-2-enal (PubChem CID 118509414) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-methylbut-3-en-2-one;prop-2-enal.

Molecular Properties

Compound Name3-methylbut-3-en-2-one;prop-2-enal
PubChem CID118509414
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-methylbut-3-en-2-one;prop-2-enal
SMILESC=C(C)C(C)=O.C=CC=O
InChIInChI=1S/C5H8O.C3H4O/c1-4(2)5(3)6;1-2-3-4/h1H2,2-3H3;2-3H,1H2
InChIKeyUEDZNMHVJYXMQY-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
methanol;prop-2-enal;hydrate
CID 88804900
acetonitrile;propan-2-one;prop-2-enal
CID 87702978
lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
CID 173229660
ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
nickel;prop-2-enal
CID 57465256
prop-2-enal;hydrochloride
CID 140682111
bis(prop-2-enal);hydrate
CID 18686470
methane;prop-2-enal
CID 173485967

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-en-2-one;prop-2-enal?
The IUPAC name of 3-methylbut-3-en-2-one;prop-2-enal (CID 118509414) is 3-methylbut-3-en-2-one;prop-2-enal.
What is the SMILES notation for 3-methylbut-3-en-2-one;prop-2-enal?
The canonical SMILES for 3-methylbut-3-en-2-one;prop-2-enal is C=C(C)C(C)=O.C=CC=O.
What is the InChIKey of 3-methylbut-3-en-2-one;prop-2-enal?
The InChIKey is UEDZNMHVJYXMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C3H4O/c1-4(2)5(3)6;1-2-3-4/h1H2,2-3H3;2-3H,1H2.
What are the key properties of 3-methylbut-3-en-2-one;prop-2-enal?
3-methylbut-3-en-2-one;prop-2-enal has a molecular weight of 140.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-en-2-one;prop-2-enal is sourced from PubChem (CID 118509414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).