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

C15H20O4 — CID 117415121

IUPAC3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCOC1
InChIInChI=1S/C15H20O4/c1-11(5-7-16)12-3-4-14(15(9-12)17-2)19-13-6-8-18-10-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyZESRMSAWSXTDNF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.56
Rot. Bonds6

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

3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal (PubChem CID 117415121) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
PubChem CID117415121
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCOC1
InChIInChI=1S/C15H20O4/c1-11(5-7-16)12-3-4-14(15(9-12)17-2)19-13-6-8-18-10-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyZESRMSAWSXTDNF-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.56
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-(oxetan-3-yloxy)phenyl]butanal
CID 117378992
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005127
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
(1R)-1-[3-methoxy-4-(oxan-3-yloxy)phenyl]ethanol
CID 107135071
(1S)-1-[3-methoxy-4-(oxan-3-yloxy)phenyl]ethanamine
CID 107134434
2-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417571
2-[3-chloro-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005383
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
CID 117448375
3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal
CID 58883405
(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal?
The IUPAC name of 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal (CID 117415121) is 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal?
The canonical SMILES for 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal is COc1cc(C(C)CC=O)ccc1OC1CCOC1.
What is the InChIKey of 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal?
The InChIKey is ZESRMSAWSXTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(5-7-16)12-3-4-14(15(9-12)17-2)19-13-6-8-18-10-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal?
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal has a molecular weight of 264.32 g/mol, XLogP of 2.56, 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-(oxolan-3-yloxy)phenyl]butanal is sourced from PubChem (CID 117415121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).