2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde

C19H26N2O5 — CID 126603282

IUPAC2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde
SMILESC=C[C@@H](c1onc(OCCCC)c1C(O)c1occc1C=O)N(C)CC
InChIInChI=1S/C19H26N2O5/c1-5-8-10-25-19-15(16(23)17-13(12-22)9-11-24-17)18(26-20-19)14(6-2)21(4)7-3/h6,9,11-12,14,16,23H,2,5,7-8,10H2,1,3-4H3/t14-,16?/m0/s1
InChIKeyKGUMDHYIRUENRS-LBAUFKAWSA-N
MW362.43 g/mol
LogP3.52
Rot. Bonds11

About 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde

2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde (PubChem CID 126603282) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde.

Molecular Properties

Compound Name2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde
PubChem CID126603282
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde
SMILESC=C[C@@H](c1onc(OCCCC)c1C(O)c1occc1C=O)N(C)CC
InChIInChI=1S/C19H26N2O5/c1-5-8-10-25-19-15(16(23)17-13(12-22)9-11-24-17)18(26-20-19)14(6-2)21(4)7-3/h6,9,11-12,14,16,23H,2,5,7-8,10H2,1,3-4H3/t14-,16?/m0/s1
InChIKeyKGUMDHYIRUENRS-LBAUFKAWSA-N
XLogP3.52
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde?
The IUPAC name of 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde (CID 126603282) is 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde.
What is the SMILES notation for 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde?
The canonical SMILES for 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde is C=C[C@@H](c1onc(OCCCC)c1C(O)c1occc1C=O)N(C)CC.
What is the InChIKey of 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde?
The InChIKey is KGUMDHYIRUENRS-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-8-10-25-19-15(16(23)17-13(12-22)9-11-24-17)18(26-20-19)14(6-2)21(4)7-3/h6,9,11-12,14,16,23H,2,5,7-8,10H2,1,3-4H3/t14-,16?/m0/s1.
What are the key properties of 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde?
2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde has a molecular weight of 362.43 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-butoxy-5-[(1S)-1-[ethyl(methyl)amino]prop-2-enyl]-1,2-oxazol-4-yl]-hydroxymethyl]furan-3-carbaldehyde is sourced from PubChem (CID 126603282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).