[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate

C12H26NO7P — CID 58842112

IUPAC[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCC(COCCC(C)OC)NC=O
InChIInChI=1S/C12H26NO7P/c1-4-6-19-21(15,16)20-9-12(13-10-14)8-18-7-5-11(2)17-3/h10-12H,4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXKRCSZWHJCKVGW-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.09
Rot. Bonds14

About [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate

[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate (PubChem CID 58842112) has the molecular formula C12H26NO7P and a molecular weight of 327.31 g/mol. Its IUPAC name is [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate.

Molecular Properties

Compound Name[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate
PubChem CID58842112
Molecular FormulaC12H26NO7P
Molecular Weight327.31 g/mol
Exact Mass327.14
IUPAC Name[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCC(COCCC(C)OC)NC=O
InChIInChI=1S/C12H26NO7P/c1-4-6-19-21(15,16)20-9-12(13-10-14)8-18-7-5-11(2)17-3/h10-12H,4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXKRCSZWHJCKVGW-UHFFFAOYSA-N
XLogP1.09
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate?
The IUPAC name of [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate (CID 58842112) is [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate.
What is the SMILES notation for [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate?
The canonical SMILES for [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate is CCCOP(=O)(O)OCC(COCCC(C)OC)NC=O.
What is the InChIKey of [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate?
The InChIKey is XKRCSZWHJCKVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO7P/c1-4-6-19-21(15,16)20-9-12(13-10-14)8-18-7-5-11(2)17-3/h10-12H,4-9H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate?
[2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate has a molecular weight of 327.31 g/mol, XLogP of 1.09, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formamido-3-(3-methoxybutoxy)propyl] propyl hydrogen phosphate is sourced from PubChem (CID 58842112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).