2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol

C20H34O6 — CID 168891159

IUPAC2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol
SMILESCCCCCCCCCCOCc1ccc(CC(C=O)C(=O)O)o1.CO
InChIInChI=1S/C19H30O5.CH4O/c1-2-3-4-5-6-7-8-9-12-23-15-18-11-10-17(24-18)13-16(14-20)19(21)22;1-2/h10-11,14,16H,2-9,12-13,15H2,1H3,(H,21,22);2H,1H3
InChIKeyVYTAQGIKAWDHCF-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.99
Rot. Bonds15

About 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol

2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol (PubChem CID 168891159) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol.

Molecular Properties

Compound Name2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol
PubChem CID168891159
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol
SMILESCCCCCCCCCCOCc1ccc(CC(C=O)C(=O)O)o1.CO
InChIInChI=1S/C19H30O5.CH4O/c1-2-3-4-5-6-7-8-9-12-23-15-18-11-10-17(24-18)13-16(14-20)19(21)22;1-2/h10-11,14,16H,2-9,12-13,15H2,1H3,(H,21,22);2H,1H3
InChIKeyVYTAQGIKAWDHCF-UHFFFAOYSA-N
XLogP3.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol?
The IUPAC name of 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol (CID 168891159) is 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol.
What is the SMILES notation for 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol?
The canonical SMILES for 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol is CCCCCCCCCCOCc1ccc(CC(C=O)C(=O)O)o1.CO.
What is the InChIKey of 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol?
The InChIKey is VYTAQGIKAWDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.CH4O/c1-2-3-4-5-6-7-8-9-12-23-15-18-11-10-17(24-18)13-16(14-20)19(21)22;1-2/h10-11,14,16H,2-9,12-13,15H2,1H3,(H,21,22);2H,1H3.
What are the key properties of 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol?
2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol has a molecular weight of 370.49 g/mol, XLogP of 3.99, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol is sourced from PubChem (CID 168891159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).