(1S)-1-(3-but-2-enoxyphenyl)ethanol

C12H16O2 — CID 78934397

IUPAC(1S)-1-(3-but-2-enoxyphenyl)ethanol
SMILESCC=CCOc1cccc([C@H](C)O)c1
InChIInChI=1S/C12H16O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1
InChIKeyXFRWTZFQDFHOMJ-JTQLQIEISA-N
MW192.26 g/mol
LogP2.69
Rot. Bonds4

About (1S)-1-(3-but-2-enoxyphenyl)ethanol

(1S)-1-(3-but-2-enoxyphenyl)ethanol (PubChem CID 78934397) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S)-1-(3-but-2-enoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-but-2-enoxyphenyl)ethanol
PubChem CID78934397
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S)-1-(3-but-2-enoxyphenyl)ethanol
SMILESCC=CCOc1cccc([C@H](C)O)c1
InChIInChI=1S/C12H16O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1
InChIKeyXFRWTZFQDFHOMJ-JTQLQIEISA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
1-[3-(2-methylbutoxy)phenyl]ethanol
CID 62104387
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
(1S)-1-[3-(3-fluoropropoxy)phenyl]ethanol
CID 81114457
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-[3-(2-chloroprop-2-enoxy)phenyl]ethanol
CID 43504343
(1R)-1-[3-(3,3-dimethylbutoxy)phenyl]ethanol
CID 63365378
4-(3-propan-2-ylphenoxy)but-2-en-1-amine
CID 77110614
(3-but-2-enoxyphenyl)-trifluoroboranuide
CID 77016963
1-[3-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60880709

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-but-2-enoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(3-but-2-enoxyphenyl)ethanol (CID 78934397) is (1S)-1-(3-but-2-enoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(3-but-2-enoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(3-but-2-enoxyphenyl)ethanol is CC=CCOc1cccc([C@H](C)O)c1.
What is the InChIKey of (1S)-1-(3-but-2-enoxyphenyl)ethanol?
The InChIKey is XFRWTZFQDFHOMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-but-2-enoxyphenyl)ethanol?
(1S)-1-(3-but-2-enoxyphenyl)ethanol has a molecular weight of 192.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-but-2-enoxyphenyl)ethanol is sourced from PubChem (CID 78934397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).