(3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate

C42H94N4O19 — CID 161063613

About (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate

(3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate (PubChem CID 161063613) has the molecular formula C42H94N4O19 and a molecular weight of 959.22 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate.

Molecular Properties

• Compound Name: (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate
• PubChem CID: 161063613
• Molecular Formula: C42H94N4O19
• Molecular Weight: 959.22 g/mol
• Exact Mass: 958.65
• IUPAC Name: (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate
• SMILES: CC(=O)OCC(O)CN(C)C.CC(=O)OCC(O)COC(C)=O.CCC(C)O.CN(C)CC(O)CN(C)C.COCC(O)CN(C)C.COCC(O)COC.COCC(O)COC(C)=O
• InChI: InChI=1S/C7H18N2O.C7H15NO3.C7H12O5.C6H15NO2.C6H12O4.C5H12O3.C4H10O/c1-8(2)5-7(10)6-9(3)4;1-6(9)11-5-7(10)4-8(2)3;1-5(8)11-3-7(10)4-12-6(2)9;1-7(2)4-6(8)5-9-3;1-5(7)10-4-6(8)3-9-2;1-7-3-5(6)4-8-2;1-3-4(2)5/h7,10H,5-6H2,1-4H3;7,10H,4-5H2,1-3H3;7,10H,3-4H2,1-2H3;6,8H,4-5H2,1-3H3;6,8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3
• InChIKey: UDSKDGILVJLWIE-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 296.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.22
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate?

The IUPAC name of (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate (CID 161063613) is (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate.

What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate?

The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate is CC(=O)OCC(O)CN(C)C.CC(=O)OCC(O)COC(C)=O.CCC(C)O.CN(C)CC(O)CN(C)C.COCC(O)CN(C)C.COCC(O)COC.COCC(O)COC(C)=O.

What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate?

The InChIKey is UDSKDGILVJLWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O.C7H15NO3.C7H12O5.C6H15NO2.C6H12O4.C5H12O3.C4H10O/c1-8(2)5-7(10)6-9(3)4;1-6(9)11-5-7(10)4-8(2)3;1-5(8)11-3-7(10)4-12-6(2)9;1-7(2)4-6(8)5-9-3;1-5(7)10-4-6(8)3-9-2;1-7-3-5(6)4-8-2;1-3-4(2)5/h7,10H,5-6H2,1-4H3;7,10H,4-5H2,1-3H3;7,10H,3-4H2,1-2H3;6,8H,4-5H2,1-3H3;6,8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3.

What are the key properties of (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate?

(3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate has a molecular weight of 959.22 g/mol, XLogP of -2.05, 25 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate is sourced from PubChem (CID 161063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).