4-methylheptane-3,5-dione

C8H14O2 — CID 3013982

IUPAC4-methylheptane-3,5-dione
SMILESCCC(=O)C(C)C(=O)CC
InChIInChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3
InChIKeyFIJLPSJMPXGRJL-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.58
Rot. Bonds4

About 4-methylheptane-3,5-dione

4-methylheptane-3,5-dione (PubChem CID 3013982) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-methylheptane-3,5-dione.

Molecular Properties

Compound Name4-methylheptane-3,5-dione
PubChem CID3013982
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-methylheptane-3,5-dione
SMILESCCC(=O)C(C)C(=O)CC
InChIInChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3
InChIKeyFIJLPSJMPXGRJL-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 4-methylheptane-3,5-dione?
The IUPAC name of 4-methylheptane-3,5-dione (CID 3013982) is 4-methylheptane-3,5-dione.
What is the SMILES notation for 4-methylheptane-3,5-dione?
The canonical SMILES for 4-methylheptane-3,5-dione is CCC(=O)C(C)C(=O)CC.
What is the InChIKey of 4-methylheptane-3,5-dione?
The InChIKey is FIJLPSJMPXGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3.
What are the key properties of 4-methylheptane-3,5-dione?
4-methylheptane-3,5-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 4-methylheptane-3,5-dione is sourced from PubChem (CID 3013982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).