2-propan-2-ylpenta-1,4-dien-1-one

C8H12O — CID 164853816

IUPAC2-propan-2-ylpenta-1,4-dien-1-one
SMILESC=CCC(=C=O)C(C)C
InChIInChI=1S/C8H12O/c1-4-5-8(6-9)7(2)3/h4,7H,1,5H2,2-3H3
InChIKeyLYFHRXXBQDWSHY-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.98
Rot. Bonds3

About 2-propan-2-ylpenta-1,4-dien-1-one

2-propan-2-ylpenta-1,4-dien-1-one (PubChem CID 164853816) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-propan-2-ylpenta-1,4-dien-1-one.

Molecular Properties

Compound Name2-propan-2-ylpenta-1,4-dien-1-one
PubChem CID164853816
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-propan-2-ylpenta-1,4-dien-1-one
SMILESC=CCC(=C=O)C(C)C
InChIInChI=1S/C8H12O/c1-4-5-8(6-9)7(2)3/h4,7H,1,5H2,2-3H3
InChIKeyLYFHRXXBQDWSHY-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylpenta-1,4-dien-1-one?
The IUPAC name of 2-propan-2-ylpenta-1,4-dien-1-one (CID 164853816) is 2-propan-2-ylpenta-1,4-dien-1-one.
What is the SMILES notation for 2-propan-2-ylpenta-1,4-dien-1-one?
The canonical SMILES for 2-propan-2-ylpenta-1,4-dien-1-one is C=CCC(=C=O)C(C)C.
What is the InChIKey of 2-propan-2-ylpenta-1,4-dien-1-one?
The InChIKey is LYFHRXXBQDWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-8(6-9)7(2)3/h4,7H,1,5H2,2-3H3.
What are the key properties of 2-propan-2-ylpenta-1,4-dien-1-one?
2-propan-2-ylpenta-1,4-dien-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylpenta-1,4-dien-1-one is sourced from PubChem (CID 164853816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).