3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal

C12H16O3 — CID 23504356

IUPAC3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(C(C)(C)CC=O)c(O)c1
InChIInChI=1S/C12H16O3/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,7-8,14H,6H2,1-3H3
InChIKeyZZVOERVICUGXKJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.27
Rot. Bonds4

About 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal

3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal (PubChem CID 23504356) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal.

Molecular Properties

Compound Name3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
PubChem CID23504356
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(C(C)(C)CC=O)c(O)c1
InChIInChI=1S/C12H16O3/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,7-8,14H,6H2,1-3H3
InChIKeyZZVOERVICUGXKJ-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 154383350
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
4-methoxy-2-(2-methylbutan-2-yl)phenol
CID 11557455
(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
CID 11447772
2-[(2R)-2-hydroxypent-4-en-2-yl]-4-methoxyphenol
CID 102252763
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
2-[3-hydroxy-5-[(4-methoxyphenyl)methoxy]phenyl]acetaldehyde
CID 89258147
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
5-methoxy-2-prop-2-enylphenol
CID 6424515
2-[[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]-4-methoxyphenol
CID 137231962
(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal
CID 164580112
2-(2,2-dimethylpropylideneamino)-5-methoxyphenol
CID 15470269

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal?
The IUPAC name of 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal (CID 23504356) is 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal.
What is the SMILES notation for 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal?
The canonical SMILES for 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal is COc1ccc(C(C)(C)CC=O)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal?
The InChIKey is ZZVOERVICUGXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,7-8,14H,6H2,1-3H3.
What are the key properties of 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal?
3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal has a molecular weight of 208.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal is sourced from PubChem (CID 23504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).