2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one

C83H166N6O9 — CID 165086970

IUPAC2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
SMILESCC(C)CCC(C)C.CC(C)CCCCC(=O)C(C)C.CC(C)CCCOCC(=O)C(C)C.CC(C)CCCc1cn(CCOCC(=O)C(C)C)nn1.CC(C)CCCc1cn(CCOCCC(C)C)nn1.CC(C)CCOCCC(C)C.CC(C)CCOCCCCC(=O)C(C)C
InChIInChI=1S/C15H27N3O2.C15H29N3O.C13H26O2.C11H22O2.C11H22O.C10H22O.C8H18/c1-12(2)6-5-7-14-10-18(17-16-14)8-9-20-11-15(19)13(3)4;1-13(2)6-5-7-15-12-18(17-16-15)9-11-19-10-8-14(3)4;1-11(2)8-10-15-9-6-5-7-13(14)12(3)4;1-9(2)6-5-7-13-8-11(12)10(3)4;1-9(2)7-5-6-8-11(12)10(3)4;1-9(2)5-7-11-8-6-10(3)4;1-7(2)5-6-8(3)4/h10,12-13H,5-9,11H2,1-4H3;12-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyWBHHXYXSZYVNSG-UHFFFAOYSA-N
MW1392.27 g/mol
LogP21.53
Rot. Bonds51

About 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one

2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one (PubChem CID 165086970) has the molecular formula C83H166N6O9 and a molecular weight of 1392.27 g/mol. Its IUPAC name is 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one.

Molecular Properties

Compound Name2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
PubChem CID165086970
Molecular FormulaC83H166N6O9
Molecular Weight1392.27 g/mol
Exact Mass1391.27
IUPAC Name2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
SMILESCC(C)CCC(C)C.CC(C)CCCCC(=O)C(C)C.CC(C)CCCOCC(=O)C(C)C.CC(C)CCCc1cn(CCOCC(=O)C(C)C)nn1.CC(C)CCCc1cn(CCOCCC(C)C)nn1.CC(C)CCOCCC(C)C.CC(C)CCOCCCCC(=O)C(C)C
InChIInChI=1S/C15H27N3O2.C15H29N3O.C13H26O2.C11H22O2.C11H22O.C10H22O.C8H18/c1-12(2)6-5-7-14-10-18(17-16-14)8-9-20-11-15(19)13(3)4;1-13(2)6-5-7-15-12-18(17-16-15)9-11-19-10-8-14(3)4;1-11(2)8-10-15-9-6-5-7-13(14)12(3)4;1-9(2)6-5-7-13-8-11(12)10(3)4;1-9(2)7-5-6-8-11(12)10(3)4;1-9(2)5-7-11-8-6-10(3)4;1-7(2)5-6-8(3)4/h10,12-13H,5-9,11H2,1-4H3;12-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyWBHHXYXSZYVNSG-UHFFFAOYSA-N
XLogP21.53
TPSA175.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.27
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one?
The IUPAC name of 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one (CID 165086970) is 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one.
What is the SMILES notation for 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one?
The canonical SMILES for 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one is CC(C)CCC(C)C.CC(C)CCCCC(=O)C(C)C.CC(C)CCCOCC(=O)C(C)C.CC(C)CCCc1cn(CCOCC(=O)C(C)C)nn1.CC(C)CCCc1cn(CCOCCC(C)C)nn1.CC(C)CCOCCC(C)C.CC(C)CCOCCCCC(=O)C(C)C.
What is the InChIKey of 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one?
The InChIKey is WBHHXYXSZYVNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2.C15H29N3O.C13H26O2.C11H22O2.C11H22O.C10H22O.C8H18/c1-12(2)6-5-7-14-10-18(17-16-14)8-9-20-11-15(19)13(3)4;1-13(2)6-5-7-15-12-18(17-16-15)9-11-19-10-8-14(3)4;1-11(2)8-10-15-9-6-5-7-13(14)12(3)4;1-9(2)6-5-7-13-8-11(12)10(3)4;1-9(2)7-5-6-8-11(12)10(3)4;1-9(2)5-7-11-8-6-10(3)4;1-7(2)5-6-8(3)4/h10,12-13H,5-9,11H2,1-4H3;12-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one?
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one has a molecular weight of 1392.27 g/mol, XLogP of 21.53, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one is sourced from PubChem (CID 165086970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).