2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid

C18H29NO4 — CID 140702571

IUPAC2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid
SMILESCCCCCCCCCCOCc1ccc(/C=N/CC(=O)O)o1
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-12-22-15-17-11-10-16(23-17)13-19-14-18(20)21/h10-11,13H,2-9,12,14-15H2,1H3,(H,20,21)/b19-13+
InChIKeyLBTCFUGSXIDOND-CPNJWEJPSA-N
MW323.43 g/mol
LogP4.44
Rot. Bonds14

About 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid

2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid (PubChem CID 140702571) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid
PubChem CID140702571
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid
SMILESCCCCCCCCCCOCc1ccc(/C=N/CC(=O)O)o1
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-12-22-15-17-11-10-16(23-17)13-19-14-18(20)21/h10-11,13H,2-9,12,14-15H2,1H3,(H,20,21)/b19-13+
InChIKeyLBTCFUGSXIDOND-CPNJWEJPSA-N
XLogP4.44
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid?
The IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid (CID 140702571) is 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid is CCCCCCCCCCOCc1ccc(/C=N/CC(=O)O)o1.
What is the InChIKey of 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid?
The InChIKey is LBTCFUGSXIDOND-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-12-22-15-17-11-10-16(23-17)13-19-14-18(20)21/h10-11,13H,2-9,12,14-15H2,1H3,(H,20,21)/b19-13+.
What are the key properties of 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid?
2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid has a molecular weight of 323.43 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid is sourced from PubChem (CID 140702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).