(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde

C13H20O5 — CID 10682498

IUPAC(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde
SMILESCCCC[C@H](OCOC)[C@H]1OC(=O)C(C)=C1C=O
InChIInChI=1S/C13H20O5/c1-4-5-6-11(17-8-16-3)12-10(7-14)9(2)13(15)18-12/h7,11-12H,4-6,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyQWHGXQGCMIEBSI-RYUDHWBXSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds8

About (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde

(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde (PubChem CID 10682498) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde
PubChem CID10682498
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde
SMILESCCCC[C@H](OCOC)[C@H]1OC(=O)C(C)=C1C=O
InChIInChI=1S/C13H20O5/c1-4-5-6-11(17-8-16-3)12-10(7-14)9(2)13(15)18-12/h7,11-12H,4-6,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyQWHGXQGCMIEBSI-RYUDHWBXSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde?
The IUPAC name of (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde (CID 10682498) is (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde.
What is the SMILES notation for (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde?
The canonical SMILES for (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde is CCCC[C@H](OCOC)[C@H]1OC(=O)C(C)=C1C=O.
What is the InChIKey of (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde?
The InChIKey is QWHGXQGCMIEBSI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-6-11(17-8-16-3)12-10(7-14)9(2)13(15)18-12/h7,11-12H,4-6,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde?
(2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(methoxymethoxy)pentyl]-4-methyl-5-oxo-2H-furan-3-carbaldehyde is sourced from PubChem (CID 10682498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).