2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane

C29H60N2O6 — CID 162215175

IUPAC2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane
SMILESC.C.C.CC(C)C(=O)C(=O)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C
InChIInChI=1S/2C9H17NO2.C8H14O2.3CH4/c2*1-6(2)8(11)9(12)10(5)7(3)4;1-5(2)7(9)8(10)6(3)4;;;/h2*6-7H,1-5H3;5-6H,1-4H3;3*1H4
InChIKeyZTJCATRJSPHOSF-UHFFFAOYSA-N
MW532.81 g/mol
LogP5.50
Rot. Bonds9

About 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane

2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane (PubChem CID 162215175) has the molecular formula C29H60N2O6 and a molecular weight of 532.81 g/mol. Its IUPAC name is 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane.

Molecular Properties

Compound Name2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane
PubChem CID162215175
Molecular FormulaC29H60N2O6
Molecular Weight532.81 g/mol
Exact Mass532.45
IUPAC Name2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane
SMILESC.C.C.CC(C)C(=O)C(=O)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C
InChIInChI=1S/2C9H17NO2.C8H14O2.3CH4/c2*1-6(2)8(11)9(12)10(5)7(3)4;1-5(2)7(9)8(10)6(3)4;;;/h2*6-7H,1-5H3;5-6H,1-4H3;3*1H4
InChIKeyZTJCATRJSPHOSF-UHFFFAOYSA-N
XLogP5.50
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane with MolForge

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Related Compounds

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CID 57080569
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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane?
The IUPAC name of 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane (CID 162215175) is 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane.
What is the SMILES notation for 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane?
The canonical SMILES for 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane is C.C.C.CC(C)C(=O)C(=O)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C.CC(C)C(=O)C(=O)N(C)C(C)C.
What is the InChIKey of 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane?
The InChIKey is ZTJCATRJSPHOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO2.C8H14O2.3CH4/c2*1-6(2)8(11)9(12)10(5)7(3)4;1-5(2)7(9)8(10)6(3)4;;;/h2*6-7H,1-5H3;5-6H,1-4H3;3*1H4.
What are the key properties of 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane?
2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane has a molecular weight of 532.81 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane is sourced from PubChem (CID 162215175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).