[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate

C20H39NO4 — CID 71449943

IUPAC[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate
SMILESCCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC
InChIInChI=1S/C20H39NO4/c1-4-6-8-10-12-14-19(22)21-16-18(17-24-3)25-20(23)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,21,22)
InChIKeyDRJWOCXPYWNJEP-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.38
Rot. Bonds17

About [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate

[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate (PubChem CID 71449943) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate.

Molecular Properties

Compound Name[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate
PubChem CID71449943
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate
SMILESCCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC
InChIInChI=1S/C20H39NO4/c1-4-6-8-10-12-14-19(22)21-16-18(17-24-3)25-20(23)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,21,22)
InChIKeyDRJWOCXPYWNJEP-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate?
The IUPAC name of [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate (CID 71449943) is [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate.
What is the SMILES notation for [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate?
The canonical SMILES for [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate is CCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC.
What is the InChIKey of [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate?
The InChIKey is DRJWOCXPYWNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-4-6-8-10-12-14-19(22)21-16-18(17-24-3)25-20(23)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,21,22).
What are the key properties of [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate?
[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate has a molecular weight of 357.54 g/mol, XLogP of 4.38, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(octanoylamino)propan-2-yl] octanoate is sourced from PubChem (CID 71449943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).