(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol

C13H18O2 — CID 78934280

IUPAC(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
SMILESCC=CCOc1ccc(C)cc1[C@H](C)O
InChIInChI=1S/C13H18O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h4-7,9,11,14H,8H2,1-3H3/t11-/m0/s1
InChIKeyYIYAUAIHGJQLGQ-NSHDSACASA-N
MW206.28 g/mol
LogP3.00
Rot. Bonds4

About (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol

(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol (PubChem CID 78934280) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
PubChem CID78934280
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
SMILESCC=CCOc1ccc(C)cc1[C@H](C)O
InChIInChI=1S/C13H18O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h4-7,9,11,14H,8H2,1-3H3/t11-/m0/s1
InChIKeyYIYAUAIHGJQLGQ-NSHDSACASA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78931205
(1R)-1-[2-(3-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 78931075
1-[5-methyl-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
CID 43505396
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine
CID 78947003
1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
(1R)-1-[2-(3-chloroprop-2-enoxy)-4-methylphenyl]ethanol
CID 78947134
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
CID 82849372
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
(1R)-1-[2-[(E)-but-2-enoxy]-4-methoxyphenyl]ethanol
CID 82001259
1-(4-methyl-2-prop-2-enoxyphenyl)ethanol
CID 63651849

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol?
The IUPAC name of (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol (CID 78934280) is (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol.
What is the SMILES notation for (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol?
The canonical SMILES for (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol is CC=CCOc1ccc(C)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol?
The InChIKey is YIYAUAIHGJQLGQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h4-7,9,11,14H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol?
(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol has a molecular weight of 206.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol is sourced from PubChem (CID 78934280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).