hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one

C21H43NO8 — CID 171541577

IUPAChexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one
SMILESCC(C)CC(=O)CCOCCOCCOCCOCCN=O.CCCCC(O)CO
InChIInChI=1S/C15H29NO6.C6H14O2/c1-14(2)13-15(17)3-5-19-7-9-21-11-12-22-10-8-20-6-4-16-18;1-2-3-4-6(8)5-7/h14H,3-13H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyAMPWDOXNYMAOCO-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.35
Rot. Bonds21

About hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one

hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one (PubChem CID 171541577) has the molecular formula C21H43NO8 and a molecular weight of 437.57 g/mol. Its IUPAC name is hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one.

Molecular Properties

Compound Namehexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one
PubChem CID171541577
Molecular FormulaC21H43NO8
Molecular Weight437.57 g/mol
Exact Mass437.30
IUPAC Namehexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one
SMILESCC(C)CC(=O)CCOCCOCCOCCOCCN=O.CCCCC(O)CO
InChIInChI=1S/C15H29NO6.C6H14O2/c1-14(2)13-15(17)3-5-19-7-9-21-11-12-22-10-8-20-6-4-16-18;1-2-3-4-6(8)5-7/h14H,3-13H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyAMPWDOXNYMAOCO-UHFFFAOYSA-N
XLogP2.35
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]propane
CID 123279605
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
2-methylhexadecan-4-one
CID 63411798
7-hydroxy-8-(2-methoxyethoxy)-2-methyloctan-4-one
CID 106991321
2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
CID 126752294
2,3-dihydroxypropyl 3-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139598232
2,3-dihydroxypropyl 3-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139598041

Frequently Asked Questions

What is the IUPAC name of hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one?
The IUPAC name of hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one (CID 171541577) is hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one.
What is the SMILES notation for hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one?
The canonical SMILES for hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one is CC(C)CC(=O)CCOCCOCCOCCOCCN=O.CCCCC(O)CO.
What is the InChIKey of hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one?
The InChIKey is AMPWDOXNYMAOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO6.C6H14O2/c1-14(2)13-15(17)3-5-19-7-9-21-11-12-22-10-8-20-6-4-16-18;1-2-3-4-6(8)5-7/h14H,3-13H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one?
hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one has a molecular weight of 437.57 g/mol, XLogP of 2.35, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2-diol;5-methyl-1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]hexan-3-one is sourced from PubChem (CID 171541577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).