3-acetyl-4-methylpent-4-en-2-olate

C8H12O2-2 — CID 101227109

IUPAC3-acetyl-4-methylpent-4-en-2-olate
SMILES[H]/[C-]=C(\C)C(C(C)=O)C(C)[O-]
InChIInChI=1S/C8H12O2/c1-5(2)8(6(3)9)7(4)10/h1,6,8H,2-4H3/q-2
InChIKeyYVZCVQKYMXGJHK-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.32
Rot. Bonds3

About 3-acetyl-4-methylpent-4-en-2-olate

3-acetyl-4-methylpent-4-en-2-olate (PubChem CID 101227109) has the molecular formula C8H12O2-2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-acetyl-4-methylpent-4-en-2-olate.

Molecular Properties

Compound Name3-acetyl-4-methylpent-4-en-2-olate
PubChem CID101227109
Molecular FormulaC8H12O2-2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-acetyl-4-methylpent-4-en-2-olate
SMILES[H]/[C-]=C(\C)C(C(C)=O)C(C)[O-]
InChIInChI=1S/C8H12O2/c1-5(2)8(6(3)9)7(4)10/h1,6,8H,2-4H3/q-2
InChIKeyYVZCVQKYMXGJHK-UHFFFAOYSA-N
XLogP0.32
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-acetyl-4-methylpent-4-en-2-olate with MolForge

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

Launch Full Analysis

Related Compounds

3-(Hydroxymethyl)-4-methylpent-4-en-2-one
CID 14186644
2-Acetyl-3-methylbut-3-en-1-yl acetate
CID 20374524
3-(Methoxymethyl)hex-5-en-2-one
CID 58838622
4-Methoxy-3,6-dimethylhept-6-en-2-one
CID 90823803
1-(4-Methyl-2,3-dihydrofuran-3-yl)ethanone
CID 14969347
3-(1-Hydroxyethyl)-4-methylpent-4-en-2-one
CID 101227110

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methylpent-4-en-2-olate?
The IUPAC name of 3-acetyl-4-methylpent-4-en-2-olate (CID 101227109) is 3-acetyl-4-methylpent-4-en-2-olate.
What is the SMILES notation for 3-acetyl-4-methylpent-4-en-2-olate?
The canonical SMILES for 3-acetyl-4-methylpent-4-en-2-olate is [H]/[C-]=C(\C)C(C(C)=O)C(C)[O-].
What is the InChIKey of 3-acetyl-4-methylpent-4-en-2-olate?
The InChIKey is YVZCVQKYMXGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5(2)8(6(3)9)7(4)10/h1,6,8H,2-4H3/q-2.
What are the key properties of 3-acetyl-4-methylpent-4-en-2-olate?
3-acetyl-4-methylpent-4-en-2-olate has a molecular weight of 140.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methylpent-4-en-2-olate is sourced from PubChem (CID 101227109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).