3-methyl-3-prop-2-ynylpentane-2,4-dione

C9H12O2 — CID 135043336

IUPAC3-methyl-3-prop-2-ynylpentane-2,4-dione
SMILESC#CCC(C)(C(C)=O)C(C)=O
InChIInChI=1S/C9H12O2/c1-5-6-9(4,7(2)10)8(3)11/h1H,6H2,2-4H3
InChIKeyLUGGQGMIIFCRNJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.19
Rot. Bonds3

About 3-methyl-3-prop-2-ynylpentane-2,4-dione

3-methyl-3-prop-2-ynylpentane-2,4-dione (PubChem CID 135043336) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methyl-3-prop-2-ynylpentane-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-prop-2-ynylpentane-2,4-dione
PubChem CID135043336
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methyl-3-prop-2-ynylpentane-2,4-dione
SMILESC#CCC(C)(C(C)=O)C(C)=O
InChIInChI=1S/C9H12O2/c1-5-6-9(4,7(2)10)8(3)11/h1H,6H2,2-4H3
InChIKeyLUGGQGMIIFCRNJ-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-3-prop-2-ynylpentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-2-ynylpentane-2,4-dione?
The IUPAC name of 3-methyl-3-prop-2-ynylpentane-2,4-dione (CID 135043336) is 3-methyl-3-prop-2-ynylpentane-2,4-dione.
What is the SMILES notation for 3-methyl-3-prop-2-ynylpentane-2,4-dione?
The canonical SMILES for 3-methyl-3-prop-2-ynylpentane-2,4-dione is C#CCC(C)(C(C)=O)C(C)=O.
What is the InChIKey of 3-methyl-3-prop-2-ynylpentane-2,4-dione?
The InChIKey is LUGGQGMIIFCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6-9(4,7(2)10)8(3)11/h1H,6H2,2-4H3.
What are the key properties of 3-methyl-3-prop-2-ynylpentane-2,4-dione?
3-methyl-3-prop-2-ynylpentane-2,4-dione has a molecular weight of 152.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-prop-2-ynylpentane-2,4-dione is sourced from PubChem (CID 135043336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).