3-prop-2-enylpentane-2,4-dione

C8H12O2 — CID 19023

IUPAC3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)C(C)=O
InChIInChI=1S/C8H12O2/c1-4-5-8(6(2)9)7(3)10/h4,8H,1,5H2,2-3H3
InChIKeyQBQVCCUJHAORJO-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.36
Rot. Bonds4

About 3-prop-2-enylpentane-2,4-dione

3-prop-2-enylpentane-2,4-dione (PubChem CID 19023) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-prop-2-enylpentane-2,4-dione.

Molecular Properties

Compound Name3-prop-2-enylpentane-2,4-dione
PubChem CID19023
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)C(C)=O
InChIInChI=1S/C8H12O2/c1-4-5-8(6(2)9)7(3)10/h4,8H,1,5H2,2-3H3
InChIKeyQBQVCCUJHAORJO-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylpentane-2,4-dione?
The IUPAC name of 3-prop-2-enylpentane-2,4-dione (CID 19023) is 3-prop-2-enylpentane-2,4-dione.
What is the SMILES notation for 3-prop-2-enylpentane-2,4-dione?
The canonical SMILES for 3-prop-2-enylpentane-2,4-dione is C=CCC(C(C)=O)C(C)=O.
What is the InChIKey of 3-prop-2-enylpentane-2,4-dione?
The InChIKey is QBQVCCUJHAORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-8(6(2)9)7(3)10/h4,8H,1,5H2,2-3H3.
What are the key properties of 3-prop-2-enylpentane-2,4-dione?
3-prop-2-enylpentane-2,4-dione has a molecular weight of 140.18 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylpentane-2,4-dione is sourced from PubChem (CID 19023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).