4-(4-butan-2-yloxyphenyl)butanal

C14H20O2 — CID 88668941

IUPAC4-(4-butan-2-yloxyphenyl)butanal
SMILESCCC(C)Oc1ccc(CCCC=O)cc1
InChIInChI=1S/C14H20O2/c1-3-12(2)16-14-9-7-13(8-10-14)6-4-5-11-15/h7-12H,3-6H2,1-2H3
InChIKeyDCLUBZBIULEQQT-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.39
Rot. Bonds7

About 4-(4-butan-2-yloxyphenyl)butanal

4-(4-butan-2-yloxyphenyl)butanal (PubChem CID 88668941) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-(4-butan-2-yloxyphenyl)butanal.

Molecular Properties

Compound Name4-(4-butan-2-yloxyphenyl)butanal
PubChem CID88668941
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-(4-butan-2-yloxyphenyl)butanal
SMILESCCC(C)Oc1ccc(CCCC=O)cc1
InChIInChI=1S/C14H20O2/c1-3-12(2)16-14-9-7-13(8-10-14)6-4-5-11-15/h7-12H,3-6H2,1-2H3
InChIKeyDCLUBZBIULEQQT-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(4-methylphenyl)butanal
CID 12719282
1-[4-[(2R)-butan-2-yl]oxyphenyl]-N-methylmethanamine
CID 92983616
2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
CID 91555651
2-(4-butylphenoxy)-N-prop-2-enylpropan-1-amine
CID 115493408
4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanal
CID 155935075
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
4-butan-2-yloxyaniline
CID 13097722
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
N-ethyl-5-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 65300939
2-(4-butylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 115493375
4-butan-2-yloxybenzoic acid
CID 5132695
N-[(4-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 54798556

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-yloxyphenyl)butanal?
The IUPAC name of 4-(4-butan-2-yloxyphenyl)butanal (CID 88668941) is 4-(4-butan-2-yloxyphenyl)butanal.
What is the SMILES notation for 4-(4-butan-2-yloxyphenyl)butanal?
The canonical SMILES for 4-(4-butan-2-yloxyphenyl)butanal is CCC(C)Oc1ccc(CCCC=O)cc1.
What is the InChIKey of 4-(4-butan-2-yloxyphenyl)butanal?
The InChIKey is DCLUBZBIULEQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-12(2)16-14-9-7-13(8-10-14)6-4-5-11-15/h7-12H,3-6H2,1-2H3.
What are the key properties of 4-(4-butan-2-yloxyphenyl)butanal?
4-(4-butan-2-yloxyphenyl)butanal has a molecular weight of 220.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yloxyphenyl)butanal is sourced from PubChem (CID 88668941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).