heptyl methyl phosphate;1-methoxybutane

C13H30O5P- — CID 160703471

IUPACheptyl methyl phosphate;1-methoxybutane
SMILESCCCCCCCOP(=O)([O-])OC.CCCCOC
InChIInChI=1S/C8H19O4P.C5H12O/c1-3-4-5-6-7-8-12-13(9,10)11-2;1-3-4-5-6-2/h3-8H2,1-2H3,(H,9,10);3-5H2,1-2H3/p-1
InChIKeyRQXMITOSOAUIPS-UHFFFAOYSA-M
MW297.35 g/mol
LogP3.52
Rot. Bonds11

About heptyl methyl phosphate;1-methoxybutane

heptyl methyl phosphate;1-methoxybutane (PubChem CID 160703471) has the molecular formula C13H30O5P- and a molecular weight of 297.35 g/mol. Its IUPAC name is heptyl methyl phosphate;1-methoxybutane.

Molecular Properties

Compound Nameheptyl methyl phosphate;1-methoxybutane
PubChem CID160703471
Molecular FormulaC13H30O5P-
Molecular Weight297.35 g/mol
Exact Mass297.18
IUPAC Nameheptyl methyl phosphate;1-methoxybutane
SMILESCCCCCCCOP(=O)([O-])OC.CCCCOC
InChIInChI=1S/C8H19O4P.C5H12O/c1-3-4-5-6-7-8-12-13(9,10)11-2;1-3-4-5-6-2/h3-8H2,1-2H3,(H,9,10);3-5H2,1-2H3/p-1
InChIKeyRQXMITOSOAUIPS-UHFFFAOYSA-M
XLogP3.52
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

heptyl methyl phosphate
CID 22497569
sodium butyl decyl phosphate
CID 174997110
diicosyl phosphate
CID 21219883
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402

Frequently Asked Questions

What is the IUPAC name of heptyl methyl phosphate;1-methoxybutane?
The IUPAC name of heptyl methyl phosphate;1-methoxybutane (CID 160703471) is heptyl methyl phosphate;1-methoxybutane.
What is the SMILES notation for heptyl methyl phosphate;1-methoxybutane?
The canonical SMILES for heptyl methyl phosphate;1-methoxybutane is CCCCCCCOP(=O)([O-])OC.CCCCOC.
What is the InChIKey of heptyl methyl phosphate;1-methoxybutane?
The InChIKey is RQXMITOSOAUIPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O4P.C5H12O/c1-3-4-5-6-7-8-12-13(9,10)11-2;1-3-4-5-6-2/h3-8H2,1-2H3,(H,9,10);3-5H2,1-2H3/p-1.
What are the key properties of heptyl methyl phosphate;1-methoxybutane?
heptyl methyl phosphate;1-methoxybutane has a molecular weight of 297.35 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl methyl phosphate;1-methoxybutane is sourced from PubChem (CID 160703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).