6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane

C16H38NO4P — CID 159665486

IUPAC6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane
SMILESC.C.CCCCCCOP(C)(=NC)OCCCCCC(=O)O
InChIInChI=1S/C14H30NO4P.2CH4/c1-4-5-6-9-12-18-20(3,15-2)19-13-10-7-8-11-14(16)17;;/h4-13H2,1-3H3,(H,16,17);2*1H4
InChIKeyMTIRKWGGERKPCM-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.81
Rot. Bonds13

About 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane

6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane (PubChem CID 159665486) has the molecular formula C16H38NO4P and a molecular weight of 339.46 g/mol. Its IUPAC name is 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane.

Molecular Properties

Compound Name6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane
PubChem CID159665486
Molecular FormulaC16H38NO4P
Molecular Weight339.46 g/mol
Exact Mass339.25
IUPAC Name6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane
SMILESC.C.CCCCCCOP(C)(=NC)OCCCCCC(=O)O
InChIInChI=1S/C14H30NO4P.2CH4/c1-4-5-6-9-12-18-20(3,15-2)19-13-10-7-8-11-14(16)17;;/h4-13H2,1-3H3,(H,16,17);2*1H4
InChIKeyMTIRKWGGERKPCM-UHFFFAOYSA-N
XLogP5.81
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;trioctyl phosphate
CID 87588558
heptanoic acid;methane
CID 159146715
15-pentoxypentadecanoic acid
CID 89280169
ethene;pentadecanoic acid
CID 158692309
ethene;bis(octadecanoic acid)
CID 158437449
ethane;methane;octadecanoic acid
CID 160893009
ethene;bis(hexadecanoic acid)
CID 159407360
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane?
The IUPAC name of 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane (CID 159665486) is 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane.
What is the SMILES notation for 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane?
The canonical SMILES for 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane is C.C.CCCCCCOP(C)(=NC)OCCCCCC(=O)O.
What is the InChIKey of 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane?
The InChIKey is MTIRKWGGERKPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO4P.2CH4/c1-4-5-6-9-12-18-20(3,15-2)19-13-10-7-8-11-14(16)17;;/h4-13H2,1-3H3,(H,16,17);2*1H4.
What are the key properties of 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane?
6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane has a molecular weight of 339.46 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexoxy-methyl-methylimino-λ5-phosphanyl)oxyhexanoic acid;methane is sourced from PubChem (CID 159665486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).