3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal

C11H16O5 — CID 10911306

IUPAC3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal
SMILESCOCOC1=C(C)C(=O)O[C@@]1(C)CCC=O
InChIInChI=1S/C11H16O5/c1-8-9(15-7-14-3)11(2,5-4-6-12)16-10(8)13/h6H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyNVFFSKZCEQAZPV-NSHDSACASA-N
MW228.24 g/mol
LogP1.18
Rot. Bonds6

About 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal

3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal (PubChem CID 10911306) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal
PubChem CID10911306
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal
SMILESCOCOC1=C(C)C(=O)O[C@@]1(C)CCC=O
InChIInChI=1S/C11H16O5/c1-8-9(15-7-14-3)11(2,5-4-6-12)16-10(8)13/h6H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyNVFFSKZCEQAZPV-NSHDSACASA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one
CID 11055496
4-(Methoxymethoxy)-3,5-dimethyl-5-(3-oxobutyl)furan-2-one
CID 10955730

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal?
The IUPAC name of 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal (CID 10911306) is 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal.
What is the SMILES notation for 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal?
The canonical SMILES for 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal is COCOC1=C(C)C(=O)O[C@@]1(C)CCC=O.
What is the InChIKey of 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal?
The InChIKey is NVFFSKZCEQAZPV-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O5/c1-8-9(15-7-14-3)11(2,5-4-6-12)16-10(8)13/h6H,4-5,7H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal?
3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal has a molecular weight of 228.24 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]propanal is sourced from PubChem (CID 10911306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).