2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid

C19H30O6 — CID 168891155

IUPAC2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid
SMILESCCCCCCCCCCOCc1ccc(CC(C(=O)O)C(=O)O)o1
InChIInChI=1S/C19H30O6/c1-2-3-4-5-6-7-8-9-12-24-14-16-11-10-15(25-16)13-17(18(20)21)19(22)23/h10-11,17H,2-9,12-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyIDTMVJSSIBGCSD-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.26
Rot. Bonds15

About 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid

2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid (PubChem CID 168891155) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid
PubChem CID168891155
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid
SMILESCCCCCCCCCCOCc1ccc(CC(C(=O)O)C(=O)O)o1
InChIInChI=1S/C19H30O6/c1-2-3-4-5-6-7-8-9-12-24-14-16-11-10-15(25-16)13-17(18(20)21)19(22)23/h10-11,17H,2-9,12-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyIDTMVJSSIBGCSD-UHFFFAOYSA-N
XLogP4.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol
CID 168891159
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
2-methyl-5-(octoxymethyl)furan
CID 21314380
[5-(hexoxymethyl)furan-2-yl]methyl-trimethylazanium iodide
CID 118173209
2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid
CID 140702571
N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine
CID 130327903
deuterium monohydride;[5-(hexoxymethyl)furan-2-yl]methyl-trimethylazanium;iodide
CID 161053236
N-[[5-(hexoxymethyl)furan-2-yl]methyl]-2-methylpropan-2-amine
CID 62457603
2-(decoxymethyl)-5-ethenylfuran
CID 158934366
3-methyl-5-(octoxymethyl)furan-2-carboxylic acid
CID 43620815
2-methyl-N-[[5-(pentoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62449718
5-(hexoxymethyl)furan-3-carboxylic acid
CID 62269922

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid (CID 168891155) is 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid is CCCCCCCCCCOCc1ccc(CC(C(=O)O)C(=O)O)o1.
What is the InChIKey of 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid?
The InChIKey is IDTMVJSSIBGCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-2-3-4-5-6-7-8-9-12-24-14-16-11-10-15(25-16)13-17(18(20)21)19(22)23/h10-11,17H,2-9,12-14H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid?
2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid has a molecular weight of 354.44 g/mol, XLogP of 4.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid is sourced from PubChem (CID 168891155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).