5-methylheptane-2,4-dione

C8H14O2 — CID 15825654

IUPAC5-methylheptane-2,4-dione
SMILESCCC(C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKeyVMPZHUZUESBODJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.58
Rot. Bonds4

About 5-methylheptane-2,4-dione

5-methylheptane-2,4-dione (PubChem CID 15825654) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-methylheptane-2,4-dione.

Molecular Properties

Compound Name5-methylheptane-2,4-dione
PubChem CID15825654
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-methylheptane-2,4-dione
SMILESCCC(C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKeyVMPZHUZUESBODJ-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylheptane-2,4-dione?
The IUPAC name of 5-methylheptane-2,4-dione (CID 15825654) is 5-methylheptane-2,4-dione.
What is the SMILES notation for 5-methylheptane-2,4-dione?
The canonical SMILES for 5-methylheptane-2,4-dione is CCC(C)C(=O)CC(C)=O.
What is the InChIKey of 5-methylheptane-2,4-dione?
The InChIKey is VMPZHUZUESBODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of 5-methylheptane-2,4-dione?
5-methylheptane-2,4-dione has a molecular weight of 142.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptane-2,4-dione is sourced from PubChem (CID 15825654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).