2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one

C19H34O5 — CID 167640499

IUPAC2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one
SMILESCC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)COCC(=O)C(C)C
InChIInChI=1S/C10H18O3.C9H16O2/c1-7(2)9(11)5-13-6-10(12)8(3)4;1-6(2)8(10)5-9(11)7(3)4/h7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3
InChIKeyPCGDOWMZCQKRMW-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.28
Rot. Bonds10

About 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one

2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one (PubChem CID 167640499) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one
PubChem CID167640499
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one
SMILESCC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)COCC(=O)C(C)C
InChIInChI=1S/C10H18O3.C9H16O2/c1-7(2)9(11)5-13-6-10(12)8(3)4;1-6(2)8(10)5-9(11)7(3)4/h7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3
InChIKeyPCGDOWMZCQKRMW-UHFFFAOYSA-N
XLogP3.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one?
The IUPAC name of 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one (CID 167640499) is 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one.
What is the SMILES notation for 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one?
The canonical SMILES for 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one is CC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)COCC(=O)C(C)C.
What is the InChIKey of 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one?
The InChIKey is PCGDOWMZCQKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C9H16O2/c1-7(2)9(11)5-13-6-10(12)8(3)4;1-6(2)8(10)5-9(11)7(3)4/h7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3.
What are the key properties of 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one?
2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one has a molecular weight of 342.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one is sourced from PubChem (CID 167640499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).