[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate

C13H19NO7 — CID 59012783

IUPAC[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate
SMILESC=CC(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H19NO7/c1-5-12(18)14-13(6-19-9(2)15,7-20-10(3)16)8-21-11(4)17/h5H,1,6-8H2,2-4H3,(H,14,18)
InChIKeyCBMKYWZVYSAVLU-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.28
Rot. Bonds8

About [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate

[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate (PubChem CID 59012783) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate
PubChem CID59012783
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate
SMILESC=CC(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H19NO7/c1-5-12(18)14-13(6-19-9(2)15,7-20-10(3)16)8-21-11(4)17/h5H,1,6-8H2,2-4H3,(H,14,18)
InChIKeyCBMKYWZVYSAVLU-UHFFFAOYSA-N
XLogP-0.28
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate (CID 59012783) is [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate is C=CC(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate?
The InChIKey is CBMKYWZVYSAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c1-5-12(18)14-13(6-19-9(2)15,7-20-10(3)16)8-21-11(4)17/h5H,1,6-8H2,2-4H3,(H,14,18).
What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate?
[3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate has a molecular weight of 301.30 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate is sourced from PubChem (CID 59012783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).