[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate

C18H36NO8P — CID 141196379

IUPAC[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate
SMILESCCCCCCCCCCCCCC(=O)NOP(=O)(OCCCO)OC(=O)O
InChIInChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)19-27-28(24,26-18(22)23)25-16-13-15-20/h20H,2-16H2,1H3,(H,19,21)(H,22,23)
InChIKeyZTZRBJNLOKDRIN-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.94
Rot. Bonds19

About [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate

[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate (PubChem CID 141196379) has the molecular formula C18H36NO8P and a molecular weight of 425.46 g/mol. Its IUPAC name is [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate.

Molecular Properties

Compound Name[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate
PubChem CID141196379
Molecular FormulaC18H36NO8P
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate
SMILESCCCCCCCCCCCCCC(=O)NOP(=O)(OCCCO)OC(=O)O
InChIInChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)19-27-28(24,26-18(22)23)25-16-13-15-20/h20H,2-16H2,1H3,(H,19,21)(H,22,23)
InChIKeyZTZRBJNLOKDRIN-UHFFFAOYSA-N
XLogP4.94
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;trioctyl phosphate
CID 87588558
dipropoxyphosphoryl hydrogen carbonate
CID 175546987
dimethyl propyl phosphate;octadecanamide
CID 161011804
2-hydroxyethyl ditridecyl phosphate
CID 86141691
(octadec-9-enoylamino) dihydrogen phosphate
CID 173324708
N-propoxyoctanamide
CID 174987362
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
N-hydroperoxynonanamide
CID 54468207
3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)
CID 160627870
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
2-(heptanoylamino)oxyacetic acid
CID 63915342

Frequently Asked Questions

What is the IUPAC name of [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate?
The IUPAC name of [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate (CID 141196379) is [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate.
What is the SMILES notation for [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate?
The canonical SMILES for [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate is CCCCCCCCCCCCCC(=O)NOP(=O)(OCCCO)OC(=O)O.
What is the InChIKey of [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate?
The InChIKey is ZTZRBJNLOKDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)19-27-28(24,26-18(22)23)25-16-13-15-20/h20H,2-16H2,1H3,(H,19,21)(H,22,23).
What are the key properties of [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate?
[3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate has a molecular weight of 425.46 g/mol, XLogP of 4.94, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxypropoxy-(tetradecanoylamino)oxyphosphoryl] hydrogen carbonate is sourced from PubChem (CID 141196379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).