2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione

C15H28O4 — CID 58881382

IUPAC2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione
SMILESCC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C15H28O4/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4/h9-12H,1-8H3
InChIKeyLUUWVRGUPTXGPH-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.98
Rot. Bonds8

About 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione

2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione (PubChem CID 58881382) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione.

Molecular Properties

Compound Name2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione
PubChem CID58881382
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione
SMILESCC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C15H28O4/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4/h9-12H,1-8H3
InChIKeyLUUWVRGUPTXGPH-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-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

(4S,6S)-2,2-dimethyl-4,6-di(propan-2-yl)-1,3-dioxan-5-one
CID 21608083
4,4-Diethoxyheptane-3,5-dione
CID 20715517
4,4-Diethoxy-2,5-dimethylhexan-3-one
CID 21326020
(2-Methyl-5-oxoheptan-4-yl) hydrogen carbonate
CID 22461527
2,2,6,6-Tetramethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione
CID 141257038
4-Methoxy-2-methylheptane-3,5-dione
CID 150194256
4-Ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
CID 151510139
3,3-Di(propan-2-yloxy)hexane-2,4-dione
CID 151676742
2,6-Dimethylheptane;2,6-dimethylheptane-3,5-dione;2,6-dimethylheptan-3-one;2,5-dimethylhexane;2,5-dimethylhexan-3-one;3-methyl-1-propan-2-yloxybutan-2-one;2-methyl-1-propan-2-yloxypropane;2-(propan-2-yloxymethoxy)propane
CID 158642959
2,6-Dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane
CID 160509349
2,6-Dimethylheptane-3,5-dione;3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one
CID 167640499
Strontium;4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione;hydride
CID 175263243

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione?
The IUPAC name of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione (CID 58881382) is 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione.
What is the SMILES notation for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione?
The canonical SMILES for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione is CC(C)OC(OC(C)C)(C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione?
The InChIKey is LUUWVRGUPTXGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-9(2)13(16)15(18-11(5)6,19-12(7)8)14(17)10(3)4/h9-12H,1-8H3.
What are the key properties of 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione?
2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione has a molecular weight of 272.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione is sourced from PubChem (CID 58881382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).