2-[(4-butylphenoxy)methyl]benzaldehyde

C18H20O2 — CID 87366786

IUPAC2-[(4-butylphenoxy)methyl]benzaldehyde
SMILESCCCCc1ccc(OCc2ccccc2C=O)cc1
InChIInChI=1S/C18H20O2/c1-2-3-6-15-9-11-18(12-10-15)20-14-17-8-5-4-7-16(17)13-19/h4-5,7-13H,2-3,6,14H2,1H3
InChIKeyWCMYFUPSVNBXKV-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.42
Rot. Bonds7

About 2-[(4-butylphenoxy)methyl]benzaldehyde

2-[(4-butylphenoxy)methyl]benzaldehyde (PubChem CID 87366786) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(4-butylphenoxy)methyl]benzaldehyde.

Molecular Properties

Compound Name2-[(4-butylphenoxy)methyl]benzaldehyde
PubChem CID87366786
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-[(4-butylphenoxy)methyl]benzaldehyde
SMILESCCCCc1ccc(OCc2ccccc2C=O)cc1
InChIInChI=1S/C18H20O2/c1-2-3-6-15-9-11-18(12-10-15)20-14-17-8-5-4-7-16(17)13-19/h4-5,7-13H,2-3,6,14H2,1H3
InChIKeyWCMYFUPSVNBXKV-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenoxy)methyl]benzaldehyde?
The IUPAC name of 2-[(4-butylphenoxy)methyl]benzaldehyde (CID 87366786) is 2-[(4-butylphenoxy)methyl]benzaldehyde.
What is the SMILES notation for 2-[(4-butylphenoxy)methyl]benzaldehyde?
The canonical SMILES for 2-[(4-butylphenoxy)methyl]benzaldehyde is CCCCc1ccc(OCc2ccccc2C=O)cc1.
What is the InChIKey of 2-[(4-butylphenoxy)methyl]benzaldehyde?
The InChIKey is WCMYFUPSVNBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-3-6-15-9-11-18(12-10-15)20-14-17-8-5-4-7-16(17)13-19/h4-5,7-13H,2-3,6,14H2,1H3.
What are the key properties of 2-[(4-butylphenoxy)methyl]benzaldehyde?
2-[(4-butylphenoxy)methyl]benzaldehyde has a molecular weight of 268.36 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenoxy)methyl]benzaldehyde is sourced from PubChem (CID 87366786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).