2,4-dimethylheptane-3,5-dione

C9H16O2 — CID 545615

IUPAC2,4-dimethylheptane-3,5-dione
SMILESCCC(=O)C(C)C(=O)C(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)7(4)9(11)6(2)3/h6-7H,5H2,1-4H3
InChIKeyQLURKUIFEGCQQS-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds4

About 2,4-dimethylheptane-3,5-dione

2,4-dimethylheptane-3,5-dione (PubChem CID 545615) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,4-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name2,4-dimethylheptane-3,5-dione
PubChem CID545615
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,4-dimethylheptane-3,5-dione
SMILESCCC(=O)C(C)C(=O)C(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)7(4)9(11)6(2)3/h6-7H,5H2,1-4H3
InChIKeyQLURKUIFEGCQQS-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
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 2,4-dimethylheptane-3,5-dione?
The IUPAC name of 2,4-dimethylheptane-3,5-dione (CID 545615) is 2,4-dimethylheptane-3,5-dione.
What is the SMILES notation for 2,4-dimethylheptane-3,5-dione?
The canonical SMILES for 2,4-dimethylheptane-3,5-dione is CCC(=O)C(C)C(=O)C(C)C.
What is the InChIKey of 2,4-dimethylheptane-3,5-dione?
The InChIKey is QLURKUIFEGCQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(10)7(4)9(11)6(2)3/h6-7H,5H2,1-4H3.
What are the key properties of 2,4-dimethylheptane-3,5-dione?
2,4-dimethylheptane-3,5-dione has a molecular weight of 156.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptane-3,5-dione is sourced from PubChem (CID 545615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).