[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate

C16H29NO9 — CID 159424480

IUPAC[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate
SMILESCCC(CO)(COC(C)=O)COC(C)=O.CCOC(=O)NCOC(C)=O
InChIInChI=1S/C10H18O5.C6H11NO4/c1-4-10(5-11,6-14-8(2)12)7-15-9(3)13;1-3-10-6(9)7-4-11-5(2)8/h11H,4-7H2,1-3H3;3-4H2,1-2H3,(H,7,9)
InChIKeyLQEHIJVOAPDBAY-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.75
Rot. Bonds9

About [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate

[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate (PubChem CID 159424480) has the molecular formula C16H29NO9 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate
PubChem CID159424480
Molecular FormulaC16H29NO9
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate
SMILESCCC(CO)(COC(C)=O)COC(C)=O.CCOC(=O)NCOC(C)=O
InChIInChI=1S/C10H18O5.C6H11NO4/c1-4-10(5-11,6-14-8(2)12)7-15-9(3)13;1-3-10-6(9)7-4-11-5(2)8/h11H,4-7H2,1-3H3;3-4H2,1-2H3,(H,7,9)
InChIKeyLQEHIJVOAPDBAY-UHFFFAOYSA-N
XLogP0.75
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate (CID 159424480) is [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate is CCC(CO)(COC(C)=O)COC(C)=O.CCOC(=O)NCOC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate?
The InChIKey is LQEHIJVOAPDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C6H11NO4/c1-4-10(5-11,6-14-8(2)12)7-15-9(3)13;1-3-10-6(9)7-4-11-5(2)8/h11H,4-7H2,1-3H3;3-4H2,1-2H3,(H,7,9).
What are the key properties of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate?
[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate has a molecular weight of 379.41 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate is sourced from PubChem (CID 159424480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).