3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal

C14H20O3 — CID 121290461

IUPAC3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
SMILESCCCCOc1cc(CC(C)C=O)ccc1O
InChIInChI=1S/C14H20O3/c1-3-4-7-17-14-9-12(5-6-13(14)16)8-11(2)10-15/h5-6,9-11,16H,3-4,7-8H2,1-2H3
InChIKeyWVYULVVFOLZBOF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.95
Rot. Bonds7

About 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal

3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal (PubChem CID 121290461) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
PubChem CID121290461
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
SMILESCCCCOc1cc(CC(C)C=O)ccc1O
InChIInChI=1S/C14H20O3/c1-3-4-7-17-14-9-12(5-6-13(14)16)8-11(2)10-15/h5-6,9-11,16H,3-4,7-8H2,1-2H3
InChIKeyWVYULVVFOLZBOF-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884332
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
5-[(3-butoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73069342
4-[2-butoxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methoxyphenol
CID 90101577
[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
CID 70251915
4-(2-amino-1-hydroxyethyl)-2-butoxyphenol
CID 54428460
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
4-methyl-2-tetradecoxyphenol
CID 19014152
2-(3-methylbutoxy)-4-prop-2-enylphenol
CID 24770349
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal?
The IUPAC name of 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal (CID 121290461) is 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal?
The canonical SMILES for 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal is CCCCOc1cc(CC(C)C=O)ccc1O.
What is the InChIKey of 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal?
The InChIKey is WVYULVVFOLZBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-7-17-14-9-12(5-6-13(14)16)8-11(2)10-15/h5-6,9-11,16H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal?
3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal has a molecular weight of 236.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal is sourced from PubChem (CID 121290461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).