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

C7H10O — CID 14723611

IUPAC2,4-dimethylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)C
InChIInChI=1S/C7H10O/c1-5(2)7(8)6(3)4/h1,3H2,2,4H3
InChIKeyWQMWHMMJVJNCAL-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.71
Rot. Bonds2

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

2,4-dimethylpenta-1,4-dien-3-one (PubChem CID 14723611) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-dimethylpenta-1,4-dien-3-one
PubChem CID14723611
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name2,4-dimethylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)C
InChIInChI=1S/C7H10O/c1-5(2)7(8)6(3)4/h1,3H2,2,4H3
InChIKeyWQMWHMMJVJNCAL-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.71
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 2,4-dimethylpenta-1,4-dien-3-one?
The IUPAC name of 2,4-dimethylpenta-1,4-dien-3-one (CID 14723611) is 2,4-dimethylpenta-1,4-dien-3-one.
What is the SMILES notation for 2,4-dimethylpenta-1,4-dien-3-one?
The canonical SMILES for 2,4-dimethylpenta-1,4-dien-3-one is C=C(C)C(=O)C(=C)C.
What is the InChIKey of 2,4-dimethylpenta-1,4-dien-3-one?
The InChIKey is WQMWHMMJVJNCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-5(2)7(8)6(3)4/h1,3H2,2,4H3.
What are the key properties of 2,4-dimethylpenta-1,4-dien-3-one?
2,4-dimethylpenta-1,4-dien-3-one has a molecular weight of 110.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,4-dien-3-one is sourced from PubChem (CID 14723611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).