(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal

C11H14O3 — CID 97030756

IUPAC(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
SMILESCOc1ccc([C@@](C)(O)CC=O)cc1
InChIInChI=1S/C11H14O3/c1-11(13,7-8-12)9-3-5-10(14-2)6-4-9/h3-6,8,13H,7H2,1-2H3/t11-/m0/s1
InChIKeyUPXOXSXEHFFIHY-NSHDSACASA-N
MW194.23 g/mol
LogP1.49
Rot. Bonds4

About (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal

(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal (PubChem CID 97030756) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
PubChem CID97030756
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
SMILESCOc1ccc([C@@](C)(O)CC=O)cc1
InChIInChI=1S/C11H14O3/c1-11(13,7-8-12)9-3-5-10(14-2)6-4-9/h3-6,8,13H,7H2,1-2H3/t11-/m0/s1
InChIKeyUPXOXSXEHFFIHY-NSHDSACASA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.49
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

3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487
(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal
CID 135069234
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779
2-(4-methoxyphenyl)-6,6-dimethylheptan-2-ol
CID 114209720
(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
CID 129383802
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
CID 23504356
CID 102373172
CID 102373172
(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
CID 11447772

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal?
The IUPAC name of (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal (CID 97030756) is (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal.
What is the SMILES notation for (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal?
The canonical SMILES for (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal is COc1ccc([C@@](C)(O)CC=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal?
The InChIKey is UPXOXSXEHFFIHY-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O3/c1-11(13,7-8-12)9-3-5-10(14-2)6-4-9/h3-6,8,13H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal?
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal has a molecular weight of 194.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(4-methoxyphenyl)butanal is sourced from PubChem (CID 97030756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).