furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate

C11H14O6 — CID 126623530

IUPACfuran-2-carbaldehyde;hydroxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCO.O=Cc1ccco1
InChIInChI=1S/C6H10O4.C5H4O2/c1-5(8)2-3-6(9)10-4-7;6-4-5-2-1-3-7-5/h7H,2-4H2,1H3;1-4H
InChIKeyQMQHQVQKKNHBTI-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.94
Rot. Bonds5

About furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate

furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate (PubChem CID 126623530) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate.

Molecular Properties

Compound Namefuran-2-carbaldehyde;hydroxymethyl 4-oxopentanoate
PubChem CID126623530
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namefuran-2-carbaldehyde;hydroxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCO.O=Cc1ccco1
InChIInChI=1S/C6H10O4.C5H4O2/c1-5(8)2-3-6(9)10-4-7;6-4-5-2-1-3-7-5/h7H,2-4H2,1H3;1-4H
InChIKeyQMQHQVQKKNHBTI-UHFFFAOYSA-N
XLogP0.94
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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furan-2-carbaldehyde;methoxymethane
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furan-2-carbaldehyde
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furan-2-carbaldehyde;nickel
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CID 175710332
CID 175710332
azane;furan-2-carbaldehyde
CID 19372392
ethoxymethoxymethoxyethane;furan-2-carbaldehyde
CID 87637713
CID 171374623
CID 171374623
1,1-dimethoxyethane;furan-2-carbaldehyde
CID 174905819
furan-2-carbaldehyde;nitromethane
CID 23020378
5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate
CID 175135837
furan-2-carbaldehyde phosphate
CID 20507502

Frequently Asked Questions

What is the IUPAC name of furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate?
The IUPAC name of furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate (CID 126623530) is furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate.
What is the SMILES notation for furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate?
The canonical SMILES for furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate is CC(=O)CCC(=O)OCO.O=Cc1ccco1.
What is the InChIKey of furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate?
The InChIKey is QMQHQVQKKNHBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H4O2/c1-5(8)2-3-6(9)10-4-7;6-4-5-2-1-3-7-5/h7H,2-4H2,1H3;1-4H.
What are the key properties of furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate?
furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate has a molecular weight of 242.23 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate is sourced from PubChem (CID 126623530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).