5-methylhex-5-ene-2,4-dione

C7H10O2 — CID 15683512

IUPAC5-methylhex-5-ene-2,4-dione
SMILESC=C(C)C(=O)CC(C)=O
InChIInChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h1,4H2,2-3H3
InChIKeyRKAZWPVRTYSEED-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.11
Rot. Bonds3

About 5-methylhex-5-ene-2,4-dione

5-methylhex-5-ene-2,4-dione (PubChem CID 15683512) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 5-methylhex-5-ene-2,4-dione.

Molecular Properties

Compound Name5-methylhex-5-ene-2,4-dione
PubChem CID15683512
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name5-methylhex-5-ene-2,4-dione
SMILESC=C(C)C(=O)CC(C)=O
InChIInChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h1,4H2,2-3H3
InChIKeyRKAZWPVRTYSEED-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methylhex-5-ene-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

Related Compounds

5-Methyl-5-hexen-2-one
CID 228604
1-Penten-3-one, 2-methyl-
CID 32777
5-Methyl-3-methylidenehex-5-en-2-one
CID 103953
3-Buten-2-one, 3-ethyl-
CID 537121
2,4-Dimethylpenta-1,4-dien-3-one
CID 14723611
3-Propyl-3-buten-2-one
CID 12288567
2-Methylhept-1-en-3-one
CID 12585813
Ethylpropylacrolein
CID 13140441
3-Methylideneheptan-2-one
CID 12349876
Diacetylethylene
CID 13528360
4-Methyl-3-methylene-4-penten-2-one
CID 20374522
Methacryloylacetaldehyde
CID 21915917

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-5-ene-2,4-dione?
The IUPAC name of 5-methylhex-5-ene-2,4-dione (CID 15683512) is 5-methylhex-5-ene-2,4-dione.
What is the SMILES notation for 5-methylhex-5-ene-2,4-dione?
The canonical SMILES for 5-methylhex-5-ene-2,4-dione is C=C(C)C(=O)CC(C)=O.
What is the InChIKey of 5-methylhex-5-ene-2,4-dione?
The InChIKey is RKAZWPVRTYSEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h1,4H2,2-3H3.
What are the key properties of 5-methylhex-5-ene-2,4-dione?
5-methylhex-5-ene-2,4-dione has a molecular weight of 126.15 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-5-ene-2,4-dione is sourced from PubChem (CID 15683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).