4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde

C19H22O3 — CID 87614650

IUPAC4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde
SMILESCCC(CC)Oc1cccc(COc2ccc(C=O)cc2)c1
InChIInChI=1S/C19H22O3/c1-3-17(4-2)22-19-7-5-6-16(12-19)14-21-18-10-8-15(13-20)9-11-18/h5-13,17H,3-4,14H2,1-2H3
InChIKeyHGMIWARPMUCFMC-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.65
Rot. Bonds8

About 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde

4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde (PubChem CID 87614650) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde
PubChem CID87614650
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde
SMILESCCC(CC)Oc1cccc(COc2ccc(C=O)cc2)c1
InChIInChI=1S/C19H22O3/c1-3-17(4-2)22-19-7-5-6-16(12-19)14-21-18-10-8-15(13-20)9-11-18/h5-13,17H,3-4,14H2,1-2H3
InChIKeyHGMIWARPMUCFMC-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(4-formylphenoxy)methyl]phenyl]methoxy]benzaldehyde
CID 19038438
3-[(4-formylphenoxy)methyl]benzohydrazide
CID 63571221
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
CID 87614640
3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
1-ethenyl-4-[(3-methoxyphenyl)methoxy]benzene
CID 142732471
acetaldehyde;4-[(4-fluorophenyl)methoxy]benzaldehyde
CID 175354116
N-[2-(3-methylphenoxy)butyl]-4-phenylmethoxyaniline
CID 54799482
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
6-[(3-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 80631360
4-[(4-nitrosophenyl)methoxy]benzaldehyde
CID 88889564
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde?
The IUPAC name of 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde (CID 87614650) is 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde is CCC(CC)Oc1cccc(COc2ccc(C=O)cc2)c1.
What is the InChIKey of 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde?
The InChIKey is HGMIWARPMUCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-17(4-2)22-19-7-5-6-16(12-19)14-21-18-10-8-15(13-20)9-11-18/h5-13,17H,3-4,14H2,1-2H3.
What are the key properties of 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde?
4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde has a molecular weight of 298.38 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 87614650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).