4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde

C12H20O3 — CID 14116462

IUPAC4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCCCC1CC(OCC)OC=C1C=O
InChIInChI=1S/C12H20O3/c1-3-5-6-10-7-12(14-4-2)15-9-11(10)8-13/h8-10,12H,3-7H2,1-2H3
InChIKeyRLSPHXYSKWTLBP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.66
Rot. Bonds6

About 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde

4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde (PubChem CID 14116462) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde.

Molecular Properties

Compound Name4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
PubChem CID14116462
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCCCC1CC(OCC)OC=C1C=O
InChIInChI=1S/C12H20O3/c1-3-5-6-10-7-12(14-4-2)15-9-11(10)8-13/h8-10,12H,3-7H2,1-2H3
InChIKeyRLSPHXYSKWTLBP-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130755197
(1R,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130938465
(1S,7R)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 100930977
(3R,4aS)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 134897873
(1R,7R)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 100930976
1-Methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130035562
2-ethoxy-4-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 14116461
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 14262305

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The IUPAC name of 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde (CID 14116462) is 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde.
What is the SMILES notation for 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The canonical SMILES for 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde is CCCCC1CC(OCC)OC=C1C=O.
What is the InChIKey of 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The InChIKey is RLSPHXYSKWTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-10-7-12(14-4-2)15-9-11(10)8-13/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde has a molecular weight of 212.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde is sourced from PubChem (CID 14116462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).