2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde

C11H14O3 — CID 174728126

IUPAC2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde
SMILESCC=C(C)CC1C=C(C(=O)C=O)OC1
InChIInChI=1S/C11H14O3/c1-3-8(2)4-9-5-11(14-7-9)10(13)6-12/h3,5-6,9H,4,7H2,1-2H3
InChIKeyWBAPXQMIIZQZND-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds4

About 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde

2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde (PubChem CID 174728126) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde
PubChem CID174728126
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde
SMILESCC=C(C)CC1C=C(C(=O)C=O)OC1
InChIInChI=1S/C11H14O3/c1-3-8(2)4-9-5-11(14-7-9)10(13)6-12/h3,5-6,9H,4,7H2,1-2H3
InChIKeyWBAPXQMIIZQZND-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde (CID 174728126) is 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde is CC=C(C)CC1C=C(C(=O)C=O)OC1.
What is the InChIKey of 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde?
The InChIKey is WBAPXQMIIZQZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-8(2)4-9-5-11(14-7-9)10(13)6-12/h3,5-6,9H,4,7H2,1-2H3.
What are the key properties of 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde?
2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174728126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).