methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate

C18H28NO7P — CID 18378274

IUPACmethyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate
SMILESCCCCCCCC(=O)NCCOP(=O)(O)Oc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H28NO7P/c1-3-4-5-6-7-11-17(20)19-12-13-25-27(22,23)26-16-10-8-9-15(14-16)18(21)24-2/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyQLRRSJFVALEYBT-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.45
Rot. Bonds13

About methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate

methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate (PubChem CID 18378274) has the molecular formula C18H28NO7P and a molecular weight of 401.40 g/mol. Its IUPAC name is methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate
PubChem CID18378274
Molecular FormulaC18H28NO7P
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Namemethyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate
SMILESCCCCCCCC(=O)NCCOP(=O)(O)Oc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H28NO7P/c1-3-4-5-6-7-11-17(20)19-12-13-25-27(22,23)26-16-10-8-9-15(14-16)18(21)24-2/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyQLRRSJFVALEYBT-UHFFFAOYSA-N
XLogP3.45
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3-methoxyphenyl) 2-(pentanoylamino)ethyl phosphate
CID 18378300
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(decanoylamino)benzoate
CID 142485980
3-methoxy-N-octadecanoylbenzamide
CID 142668969
disodium;2-(hexadecanoylamino)ethyl phosphate
CID 171618393
hexyl phenyl hydrogen phosphate
CID 66863526
naphthalen-1-yl 2-(octanoylamino)ethyl phosphate
CID 18378437
methyl 3-dimethylphosphoryloxybenzoate
CID 154112354
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
2-(3-butoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 4733178
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
2-(decanoylamino)ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 10215711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate?
The IUPAC name of methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate (CID 18378274) is methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate.
What is the SMILES notation for methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate?
The canonical SMILES for methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate is CCCCCCCC(=O)NCCOP(=O)(O)Oc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate?
The InChIKey is QLRRSJFVALEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO7P/c1-3-4-5-6-7-11-17(20)19-12-13-25-27(22,23)26-16-10-8-9-15(14-16)18(21)24-2/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate?
methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate has a molecular weight of 401.40 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxybenzoate is sourced from PubChem (CID 18378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).