[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate

C17H31NO7 — CID 59435480

IUPAC[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
SMILESCCCCOCCNC(=O)CCCOC(COC(C)=O)COC(C)=O
InChIInChI=1S/C17H31NO7/c1-4-5-9-22-11-8-18-17(21)7-6-10-23-16(12-24-14(2)19)13-25-15(3)20/h16H,4-13H2,1-3H3,(H,18,21)
InChIKeyNZWXBTHYTBGHRA-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.21
Rot. Bonds15

About [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate

[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate (PubChem CID 59435480) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
PubChem CID59435480
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
SMILESCCCCOCCNC(=O)CCCOC(COC(C)=O)COC(C)=O
InChIInChI=1S/C17H31NO7/c1-4-5-9-22-11-8-18-17(21)7-6-10-23-16(12-24-14(2)19)13-25-15(3)20/h16H,4-13H2,1-3H3,(H,18,21)
InChIKeyNZWXBTHYTBGHRA-UHFFFAOYSA-N
XLogP1.21
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylcarbamoyloxy)-2-[4-oxo-4-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butoxy]propyl] N-methylcarbamate
CID 162133133
[(2R)-2,3-dihexadecoxypropyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167069707
5-bromo-N-(2-butoxyethyl)pentanamide
CID 10016485
[3-propoxy-2-(2-propoxyethoxy)propyl] acetate
CID 162455221
2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate
CID 170365652
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
ethane;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]propoxy]propoxy]propanamide
CID 177221839
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
N-[2-(2-butoxyethoxy)ethyl]propanamide
CID 153105198

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate (CID 59435480) is [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate is CCCCOCCNC(=O)CCCOC(COC(C)=O)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate?
The InChIKey is NZWXBTHYTBGHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7/c1-4-5-9-22-11-8-18-17(21)7-6-10-23-16(12-24-14(2)19)13-25-15(3)20/h16H,4-13H2,1-3H3,(H,18,21).
What are the key properties of [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate?
[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate has a molecular weight of 361.44 g/mol, XLogP of 1.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate is sourced from PubChem (CID 59435480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).