3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal

C14H18O4 — CID 117378992

IUPAC3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1COC1
InChIInChI=1S/C14H18O4/c1-10(5-6-15)11-3-4-13(14(7-11)16-2)18-12-8-17-9-12/h3-4,6-7,10,12H,5,8-9H2,1-2H3
InChIKeyVAQYTJIRQLVZPZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal

3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal (PubChem CID 117378992) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
PubChem CID117378992
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1COC1
InChIInChI=1S/C14H18O4/c1-10(5-6-15)11-3-4-13(14(7-11)16-2)18-12-8-17-9-12/h3-4,6-7,10,12H,5,8-9H2,1-2H3
InChIKeyVAQYTJIRQLVZPZ-UHFFFAOYSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]propan-1-ol
CID 117349285
3-[3-(oxetan-3-yloxy)phenyl]butanal
CID 117314315
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005127
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
4-[(Z)-hept-4-en-2-yl]-1,2-dimethoxybenzene
CID 83928870
2-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417571
(1R)-1-[3-methoxy-4-(oxan-3-yloxy)phenyl]ethanol
CID 107135071
(1S)-1-[3-methoxy-4-(oxan-3-yloxy)phenyl]ethanamine
CID 107134434
3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal?
The IUPAC name of 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal (CID 117378992) is 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal?
The canonical SMILES for 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal is COc1cc(C(C)CC=O)ccc1OC1COC1.
What is the InChIKey of 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal?
The InChIKey is VAQYTJIRQLVZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(5-6-15)11-3-4-13(14(7-11)16-2)18-12-8-17-9-12/h3-4,6-7,10,12H,5,8-9H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal?
3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal has a molecular weight of 250.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal is sourced from PubChem (CID 117378992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).