ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen

C32H65NO13 — CID 178008484

IUPACethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen
SMILESCC.CCCCOCCOCCOCC(=O)NCOCCC(=O)OCC.CCOC(=O)CCOCCCOCCC(=O)OC(C)C.[H][H]
InChIInChI=1S/C16H31NO7.C14H26O6.C2H6.H2/c1-3-5-7-20-9-10-21-11-12-22-13-15(18)17-14-23-8-6-16(19)24-4-2;1-4-19-13(15)6-10-17-8-5-9-18-11-7-14(16)20-12(2)3;1-2;/h3-14H2,1-2H3,(H,17,18);12H,4-11H2,1-3H3;1-2H3;1H
InChIKeyCJOCTXJGICTGKJ-UHFFFAOYSA-N
MW671.87 g/mol
LogP3.86
Rot. Bonds29

About ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen

ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen (PubChem CID 178008484) has the molecular formula C32H65NO13 and a molecular weight of 671.87 g/mol. Its IUPAC name is ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen
PubChem CID178008484
Molecular FormulaC32H65NO13
Molecular Weight671.87 g/mol
Exact Mass671.45
IUPAC Nameethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen
SMILESCC.CCCCOCCOCCOCC(=O)NCOCCC(=O)OCC.CCOC(=O)CCOCCCOCCC(=O)OC(C)C.[H][H]
InChIInChI=1S/C16H31NO7.C14H26O6.C2H6.H2/c1-3-5-7-20-9-10-21-11-12-22-13-15(18)17-14-23-8-6-16(19)24-4-2;1-4-19-13(15)6-10-17-8-5-9-18-11-7-14(16)20-12(2)3;1-2;/h3-14H2,1-2H3,(H,17,18);12H,4-11H2,1-3H3;1-2H3;1H
InChIKeyCJOCTXJGICTGKJ-UHFFFAOYSA-N
XLogP3.86
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen with MolForge

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Related Compounds

propan-2-yl 3-[[[2-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]acetyl]amino]methoxy]propanoate
CID 167448183
ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
CID 161148650
ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
CID 171558193
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
2-[2-(2-butoxyethoxy)ethoxy]-N-butylacetamide
CID 155190113
propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
ethyl 2-butoxyacetate
CID 14419651
2-(2-butoxyethoxy)-N-(4-methylpentyl)acetamide
CID 148767306
ethyl 16-butoxyhexadecanoate
CID 56991029
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen?
The IUPAC name of ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen (CID 178008484) is ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen.
What is the SMILES notation for ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen?
The canonical SMILES for ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen is CC.CCCCOCCOCCOCC(=O)NCOCCC(=O)OCC.CCOC(=O)CCOCCCOCCC(=O)OC(C)C.[H][H].
What is the InChIKey of ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen?
The InChIKey is CJOCTXJGICTGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO7.C14H26O6.C2H6.H2/c1-3-5-7-20-9-10-21-11-12-22-13-15(18)17-14-23-8-6-16(19)24-4-2;1-4-19-13(15)6-10-17-8-5-9-18-11-7-14(16)20-12(2)3;1-2;/h3-14H2,1-2H3,(H,17,18);12H,4-11H2,1-3H3;1-2H3;1H.
What are the key properties of ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen?
ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen has a molecular weight of 671.87 g/mol, XLogP of 3.86, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen is sourced from PubChem (CID 178008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).