2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one

C29H58N2O4 — CID 159299967

IUPAC2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)C(=O)CCC(=O)C(C)C.CC(C)C(=O)CCN(C)C(C)C.CC(C)NCCC(=O)C(C)C
InChIInChI=1S/C10H21NO.C10H18O2.C9H19NO/c1-8(2)10(12)6-7-11(5)9(3)4;1-7(2)9(11)5-6-10(12)8(3)4;1-7(2)9(11)5-6-10-8(3)4/h8-9H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3
InChIKeyLBFAWGYECZMDIO-UHFFFAOYSA-N
MW498.79 g/mol
LogP5.76
Rot. Bonds15

About 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one

2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one (PubChem CID 159299967) has the molecular formula C29H58N2O4 and a molecular weight of 498.79 g/mol. Its IUPAC name is 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one
PubChem CID159299967
Molecular FormulaC29H58N2O4
Molecular Weight498.79 g/mol
Exact Mass498.44
IUPAC Name2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)C(=O)CCC(=O)C(C)C.CC(C)C(=O)CCN(C)C(C)C.CC(C)NCCC(=O)C(C)C
InChIInChI=1S/C10H21NO.C10H18O2.C9H19NO/c1-8(2)10(12)6-7-11(5)9(3)4;1-7(2)9(11)5-6-10(12)8(3)4;1-7(2)9(11)5-6-10-8(3)4/h8-9H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3
InChIKeyLBFAWGYECZMDIO-UHFFFAOYSA-N
XLogP5.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one with MolForge

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Related Compounds

4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
CID 59465364
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 60854332
N-(2-hydroxyethyl)-3-[methyl(propan-2-yl)amino]propanamide
CID 169177259
3-[methyl(propan-2-yl)amino]-N-propylpropanamide
CID 170366588
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
N-methyl-N-(2-methylsulfonylethyl)-3-(propan-2-ylamino)propanamide
CID 79859155
N',N',5-trimethyl-4-oxohexanehydrazide
CID 59531474
N-ethyl-3-[methyl(propan-2-yl)amino]propanamide
CID 163565959
3-(propan-2-ylamino)propanamide
CID 18768059
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60854503

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one (CID 159299967) is 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one is CC(C)C(=O)CCC(=O)C(C)C.CC(C)C(=O)CCN(C)C(C)C.CC(C)NCCC(=O)C(C)C.
What is the InChIKey of 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is LBFAWGYECZMDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C10H18O2.C9H19NO/c1-8(2)10(12)6-7-11(5)9(3)4;1-7(2)9(11)5-6-10(12)8(3)4;1-7(2)9(11)5-6-10-8(3)4/h8-9H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3.
What are the key properties of 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one?
2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 498.79 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 159299967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).