(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal

C13H18O4 — CID 11447772

IUPAC(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
SMILESCOc1ccc(OC)c(C[C@](C)(O)CC=O)c1
InChIInChI=1S/C13H18O4/c1-13(15,6-7-14)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,7-8,15H,6,9H2,1-3H3/t13-/m1/s1
InChIKeyNGJANFTZDJTCQC-CYBMUJFWSA-N
MW238.28 g/mol
LogP1.59
Rot. Bonds6

About (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal

(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal (PubChem CID 11447772) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal.

Molecular Properties

Compound Name(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
PubChem CID11447772
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal
SMILESCOc1ccc(OC)c(C[C@](C)(O)CC=O)c1
InChIInChI=1S/C13H18O4/c1-13(15,6-7-14)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,7-8,15H,6,9H2,1-3H3/t13-/m1/s1
InChIKeyNGJANFTZDJTCQC-CYBMUJFWSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-methylpropyl)-1,4-dimethoxybenzene
CID 82255120
3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanethioamide
CID 82154660
4-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-1-amine
CID 94264025
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
CID 23504356
2-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120686315
1-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 112501230
(E)-4-(2,5-dimethoxyphenyl)but-2-en-1-ol
CID 135008625
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal?
The IUPAC name of (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal (CID 11447772) is (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal.
What is the SMILES notation for (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal?
The canonical SMILES for (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal is COc1ccc(OC)c(C[C@](C)(O)CC=O)c1.
What is the InChIKey of (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal?
The InChIKey is NGJANFTZDJTCQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(15,6-7-14)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,7-8,15H,6,9H2,1-3H3/t13-/m1/s1.
What are the key properties of (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal?
(3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal has a molecular weight of 238.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,5-dimethoxyphenyl)-3-hydroxy-3-methylbutanal is sourced from PubChem (CID 11447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).