2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid

C18H27NO8 — CID 2922583

IUPAC2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid
SMILESC=CCc1cccc(OC)c1OCCOCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO4.C2H2O4/c1-3-5-14-6-4-7-15(19-2)16(14)21-13-12-20-11-9-17-8-10-18;3-1(4)2(5)6/h3-4,6-7,17-18H,1,5,8-13H2,2H3;(H,3,4)(H,5,6)
InChIKeyHXNFOHGMXNWHFB-UHFFFAOYSA-N
MW385.41 g/mol
LogP0.56
Rot. Bonds12

About 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid

2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid (PubChem CID 2922583) has the molecular formula C18H27NO8 and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid
PubChem CID2922583
Molecular FormulaC18H27NO8
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid
SMILESC=CCc1cccc(OC)c1OCCOCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO4.C2H2O4/c1-3-5-14-6-4-7-15(19-2)16(14)21-13-12-20-11-9-17-8-10-18;3-1(4)2(5)6/h3-4,6-7,17-18H,1,5,8-13H2,2H3;(H,3,4)(H,5,6)
InChIKeyHXNFOHGMXNWHFB-UHFFFAOYSA-N
XLogP0.56
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The IUPAC name of 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid (CID 2922583) is 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid is C=CCc1cccc(OC)c1OCCOCCNCCO.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The InChIKey is HXNFOHGMXNWHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.C2H2O4/c1-3-5-14-6-4-7-15(19-2)16(14)21-13-12-20-11-9-17-8-10-18;3-1(4)2(5)6/h3-4,6-7,17-18H,1,5,8-13H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid has a molecular weight of 385.41 g/mol, XLogP of 0.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethylamino]ethanol;oxalic acid is sourced from PubChem (CID 2922583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).