5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid

C20H29NO9 — CID 158449664

IUPAC5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid
SMILESCC(=O)OCc1ccc(C(=O)O)o1.CCN(CC)CC.O=C(O)c1ccc(CO)o1
InChIInChI=1S/C8H8O5.C6H15N.C6H6O4/c1-5(9)12-4-6-2-3-7(13-6)8(10)11;1-4-7(5-2)6-3;7-3-4-1-2-5(10-4)6(8)9/h2-3H,4H2,1H3,(H,10,11);4-6H2,1-3H3;1-2,7H,3H2,(H,8,9)
InChIKeyHDVBMJKCKHKCJA-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.86
Rot. Bonds8

About 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid

5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid (PubChem CID 158449664) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid
PubChem CID158449664
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid
SMILESCC(=O)OCc1ccc(C(=O)O)o1.CCN(CC)CC.O=C(O)c1ccc(CO)o1
InChIInChI=1S/C8H8O5.C6H15N.C6H6O4/c1-5(9)12-4-6-2-3-7(13-6)8(10)11;1-4-7(5-2)6-3;7-3-4-1-2-5(10-4)6(8)9/h2-3H,4H2,1H3,(H,10,11);4-6H2,1-3H3;1-2,7H,3H2,(H,8,9)
InChIKeyHDVBMJKCKHKCJA-UHFFFAOYSA-N
XLogP2.86
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(2-carboxypropanoyloxymethyl)furan-2-carboxylic acid
CID 165389443
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid
CID 102994678
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
5-[(2-acetylphenoxy)methyl]furan-2-carboxylic acid
CID 4683142
5-(3-methylbutoxymethyl)furan-2-carboxylic acid
CID 4739201
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
N,N-diethylethanamine;ethyl acetate;toluene
CID 18540426
5-(1,1,1-trifluoropropan-2-yloxymethyl)furan-2-carboxylic acid
CID 66275403
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
CID 112586962

Frequently Asked Questions

What is the IUPAC name of 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid (CID 158449664) is 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid is CC(=O)OCc1ccc(C(=O)O)o1.CCN(CC)CC.O=C(O)c1ccc(CO)o1.
What is the InChIKey of 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid?
The InChIKey is HDVBMJKCKHKCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5.C6H15N.C6H6O4/c1-5(9)12-4-6-2-3-7(13-6)8(10)11;1-4-7(5-2)6-3;7-3-4-1-2-5(10-4)6(8)9/h2-3H,4H2,1H3,(H,10,11);4-6H2,1-3H3;1-2,7H,3H2,(H,8,9).
What are the key properties of 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid?
5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetyloxymethyl)furan-2-carboxylic acid;N,N-diethylethanamine;5-(hydroxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 158449664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).