2-methylpenta-1,4-dien-3-one

C6H8O — CID 6713368

IUPAC2-methylpenta-1,4-dien-3-one
SMILESC=CC(=O)C(=C)C
InChIInChI=1S/C6H8O/c1-4-6(7)5(2)3/h4H,1-2H2,3H3
InChIKeyXVTXLKJBAYGTJS-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.32
Rot. Bonds2

About 2-methylpenta-1,4-dien-3-one

2-methylpenta-1,4-dien-3-one (PubChem CID 6713368) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-methylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name2-methylpenta-1,4-dien-3-one
PubChem CID6713368
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-methylpenta-1,4-dien-3-one
SMILESC=CC(=O)C(=C)C
InChIInChI=1S/C6H8O/c1-4-6(7)5(2)3/h4H,1-2H2,3H3
InChIKeyXVTXLKJBAYGTJS-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpenta-1,4-dien-3-one?
The IUPAC name of 2-methylpenta-1,4-dien-3-one (CID 6713368) is 2-methylpenta-1,4-dien-3-one.
What is the SMILES notation for 2-methylpenta-1,4-dien-3-one?
The canonical SMILES for 2-methylpenta-1,4-dien-3-one is C=CC(=O)C(=C)C.
What is the InChIKey of 2-methylpenta-1,4-dien-3-one?
The InChIKey is XVTXLKJBAYGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-4-6(7)5(2)3/h4H,1-2H2,3H3.
What are the key properties of 2-methylpenta-1,4-dien-3-one?
2-methylpenta-1,4-dien-3-one has a molecular weight of 96.13 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpenta-1,4-dien-3-one is sourced from PubChem (CID 6713368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).