methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate

C16H40I2O5 — CID 158517269

IUPACmethane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
SMILESC.C.C.C.C.CCC(=O)OCOC(=O)CCCCCOC.II
InChIInChI=1S/C11H20O5.5CH4.I2/c1-3-10(12)15-9-16-11(13)7-5-4-6-8-14-2;;;;;;1-2/h3-9H2,1-2H3;5*1H4;
InChIKeyHLTZRHLJKRDMAX-UHFFFAOYSA-N
MW566.30 g/mol
LogP6.60
Rot. Bonds9

About methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate

methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate (PubChem CID 158517269) has the molecular formula C16H40I2O5 and a molecular weight of 566.30 g/mol. Its IUPAC name is methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate.

Molecular Properties

Compound Namemethane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
PubChem CID158517269
Molecular FormulaC16H40I2O5
Molecular Weight566.30 g/mol
Exact Mass566.10
IUPAC Namemethane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
SMILESC.C.C.C.C.CCC(=O)OCOC(=O)CCCCCOC.II
InChIInChI=1S/C11H20O5.5CH4.I2/c1-3-10(12)15-9-16-11(13)7-5-4-6-8-14-2;;;;;;1-2/h3-9H2,1-2H3;5*1H4;
InChIKeyHLTZRHLJKRDMAX-UHFFFAOYSA-N
XLogP6.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.30
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(propanoyloxymethyl) heptanedioate
CID 90973893
6-methoxyhexanoyloxymethyl 6-hydroxyhexanoate
CID 170088315
ethyl 5-methoxypentanoate
CID 21476247
2-methoxyethyl 5-methoxypentanoate
CID 58454735
12-methoxydodecanoyl 12-methoxydodecanoate
CID 57114790
butyl 8-methoxyoctanoate
CID 155647547
heptyl 6-methoxyhexanoate
CID 134561585
6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
CID 59391824
8-oxo-8-(propanoyloxymethoxy)octanoic acid
CID 151773737
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
ethyl 6-[2-(3-methoxypropoxy)ethoxy]hexanoate
CID 103176658

Frequently Asked Questions

What is the IUPAC name of methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate?
The IUPAC name of methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate (CID 158517269) is methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate.
What is the SMILES notation for methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate?
The canonical SMILES for methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate is C.C.C.C.C.CCC(=O)OCOC(=O)CCCCCOC.II.
What is the InChIKey of methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate?
The InChIKey is HLTZRHLJKRDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5.5CH4.I2/c1-3-10(12)15-9-16-11(13)7-5-4-6-8-14-2;;;;;;1-2/h3-9H2,1-2H3;5*1H4;.
What are the key properties of methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate?
methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate has a molecular weight of 566.30 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate is sourced from PubChem (CID 158517269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).