2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate

C16H31NO8 — CID 167388218

IUPAC2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate
SMILESCC(=O)OCCOCCCNC(=O)OCC(CCO)COCCCO
InChIInChI=1S/C16H31NO8/c1-14(20)24-11-10-22-8-2-5-17-16(21)25-13-15(4-7-19)12-23-9-3-6-18/h15,18-19H,2-13H2,1H3,(H,17,21)
InChIKeyGNKDNMRZACDHRN-UHFFFAOYSA-N
MW365.42 g/mol
LogP0.08
Rot. Bonds16

About 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate

2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate (PubChem CID 167388218) has the molecular formula C16H31NO8 and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate
PubChem CID167388218
Molecular FormulaC16H31NO8
Molecular Weight365.42 g/mol
Exact Mass365.20
IUPAC Name2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate
SMILESCC(=O)OCCOCCCNC(=O)OCC(CCO)COCCCO
InChIInChI=1S/C16H31NO8/c1-14(20)24-11-10-22-8-2-5-17-16(21)25-13-15(4-7-19)12-23-9-3-6-18/h15,18-19H,2-13H2,1H3,(H,17,21)
InChIKeyGNKDNMRZACDHRN-UHFFFAOYSA-N
XLogP0.08
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
CID 10176610
4-(3-hydroxypropoxy)butyl acetate
CID 19879655
2-ethylhexyl N-(4-hydroxybutyl)carbamate
CID 54017196
2-hydroxyethyl N-(3-propoxypropyl)carbamate
CID 82947518
2,3-dimethoxypropyl N-(3-propoxypropyl)carbamate
CID 59185255
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate
CID 134238129
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428226
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130
3-(3-hydroxypropoxy)propylcarbamic acid
CID 155251053
[(2R)-2,3-di(tetradecoxy)propyl] N-[3-[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-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 162468032
2-propylpentyl N-(3-sulfanylpropyl)carbamate
CID 170970283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate?
The IUPAC name of 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate (CID 167388218) is 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate?
The canonical SMILES for 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate is CC(=O)OCCOCCCNC(=O)OCC(CCO)COCCCO.
What is the InChIKey of 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate?
The InChIKey is GNKDNMRZACDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO8/c1-14(20)24-11-10-22-8-2-5-17-16(21)25-13-15(4-7-19)12-23-9-3-6-18/h15,18-19H,2-13H2,1H3,(H,17,21).
What are the key properties of 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate?
2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate has a molecular weight of 365.42 g/mol, XLogP of 0.08, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate is sourced from PubChem (CID 167388218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).