deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid

C16H32O6 — CID 158303130

IUPACdeuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid
SMILESC.COCCCCC(=O)OCCC(CCC(=O)O)CC(C)=O.[H][2H]
InChIInChI=1S/C15H26O6.CH4.H2/c1-12(16)11-13(6-7-14(17)18)8-10-21-15(19)5-3-4-9-20-2;;/h13H,3-11H2,1-2H3,(H,17,18);1H4;1H/i;;1+1
InChIKeyGMSWMWQNNDXWGE-FCHARDOESA-N
MW321.43 g/mol
LogP3.08
Rot. Bonds13

About deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid

deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid (PubChem CID 158303130) has the molecular formula C16H32O6 and a molecular weight of 321.43 g/mol. Its IUPAC name is deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Namedeuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid
PubChem CID158303130
Molecular FormulaC16H32O6
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Namedeuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid
SMILESC.COCCCCC(=O)OCCC(CCC(=O)O)CC(C)=O.[H][2H]
InChIInChI=1S/C15H26O6.CH4.H2/c1-12(16)11-13(6-7-14(17)18)8-10-21-15(19)5-3-4-9-20-2;;/h13H,3-11H2,1-2H3,(H,17,18);1H4;1H/i;;1+1
InChIKeyGMSWMWQNNDXWGE-FCHARDOESA-N
XLogP3.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-methoxypentanoate
CID 58454735
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
4-methoxybutyl 5-oxohexanoate
CID 162425985
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
CID 159514467
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
6-methoxyhexyl 4-oxopentanoate
CID 89458517
ethyl 5-methoxypentanoate
CID 21476247
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid
CID 88553170

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid?
The IUPAC name of deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid (CID 158303130) is deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid.
What is the SMILES notation for deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid?
The canonical SMILES for deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid is C.COCCCCC(=O)OCCC(CCC(=O)O)CC(C)=O.[H][2H].
What is the InChIKey of deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid?
The InChIKey is GMSWMWQNNDXWGE-FCHARDOESA-N. The full InChI is InChI=1S/C15H26O6.CH4.H2/c1-12(16)11-13(6-7-14(17)18)8-10-21-15(19)5-3-4-9-20-2;;/h13H,3-11H2,1-2H3,(H,17,18);1H4;1H/i;;1+1.
What are the key properties of deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid?
deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid has a molecular weight of 321.43 g/mol, XLogP of 3.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid is sourced from PubChem (CID 158303130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).