3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde

C16H22O4 — CID 65161228

IUPAC3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCCC1CCCO1
InChIInChI=1S/C16H22O4/c1-2-18-15-9-3-6-13(12-17)16(15)20-11-5-8-14-7-4-10-19-14/h3,6,9,12,14H,2,4-5,7-8,10-11H2,1H3
InChIKeyIKWQUULRKFXTMS-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.24
Rot. Bonds8

About 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde

3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde (PubChem CID 65161228) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
PubChem CID65161228
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCCC1CCCO1
InChIInChI=1S/C16H22O4/c1-2-18-15-9-3-6-13(12-17)16(15)20-11-5-8-14-7-4-10-19-14/h3,6,9,12,14H,2,4-5,7-8,10-11H2,1H3
InChIKeyIKWQUULRKFXTMS-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
N-[[3-ethoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158829
3-ethoxy-2-[(4-ethylmorpholin-2-yl)methoxy]benzaldehyde
CID 79175397
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
CID 61491424
[3-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 65158689
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 79891317
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
CID 112614116
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde (CID 65161228) is 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde is CCOc1cccc(C=O)c1OCCCC1CCCO1.
What is the InChIKey of 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The InChIKey is IKWQUULRKFXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-18-15-9-3-6-13(12-17)16(15)20-11-5-8-14-7-4-10-19-14/h3,6,9,12,14H,2,4-5,7-8,10-11H2,1H3.
What are the key properties of 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde?
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde has a molecular weight of 278.35 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde is sourced from PubChem (CID 65161228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).