(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal

C13H20O3 — CID 134969390

IUPAC(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal
SMILESCCC1=C[C@@](CC)(C[C@H](C=O)CC)OC1=O
InChIInChI=1S/C13H20O3/c1-4-10(9-14)7-13(6-3)8-11(5-2)12(15)16-13/h8-10H,4-7H2,1-3H3/t10-,13-/m1/s1
InChIKeyVOSIUONGPWDORO-ZWNOBZJWSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds6

About (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal

(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal (PubChem CID 134969390) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal
PubChem CID134969390
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal
SMILESCCC1=C[C@@](CC)(C[C@H](C=O)CC)OC1=O
InChIInChI=1S/C13H20O3/c1-4-10(9-14)7-13(6-3)8-11(5-2)12(15)16-13/h8-10H,4-7H2,1-3H3/t10-,13-/m1/s1
InChIKeyVOSIUONGPWDORO-ZWNOBZJWSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal?
The IUPAC name of (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal (CID 134969390) is (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal.
What is the SMILES notation for (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal?
The canonical SMILES for (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal is CCC1=C[C@@](CC)(C[C@H](C=O)CC)OC1=O.
What is the InChIKey of (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal?
The InChIKey is VOSIUONGPWDORO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-10(9-14)7-13(6-3)8-11(5-2)12(15)16-13/h8-10H,4-7H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal?
(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal has a molecular weight of 224.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal is sourced from PubChem (CID 134969390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).