(1S)-1-(3-butoxyphenyl)ethanol

C12H18O2 — CID 78933868

IUPAC(1S)-1-(3-butoxyphenyl)ethanol
SMILESCCCCOc1cccc([C@H](C)O)c1
InChIInChI=1S/C12H18O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-/m0/s1
InChIKeyLJMZDZWOMAHEDO-JTQLQIEISA-N
MW194.27 g/mol
LogP2.92
Rot. Bonds5

About (1S)-1-(3-butoxyphenyl)ethanol

(1S)-1-(3-butoxyphenyl)ethanol (PubChem CID 78933868) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S)-1-(3-butoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-butoxyphenyl)ethanol
PubChem CID78933868
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S)-1-(3-butoxyphenyl)ethanol
SMILESCCCCOc1cccc([C@H](C)O)c1
InChIInChI=1S/C12H18O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-/m0/s1
InChIKeyLJMZDZWOMAHEDO-JTQLQIEISA-N
XLogP2.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanol
CID 106453772
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
(1S)-1-[3-(3-fluoropropoxy)phenyl]ethanol
CID 81114457
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
(1R)-1-[3-(3,3-dimethylbutoxy)phenyl]ethanol
CID 63365378
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
1-[3-(2-methylbutoxy)phenyl]ethanol
CID 62104387

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-butoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(3-butoxyphenyl)ethanol (CID 78933868) is (1S)-1-(3-butoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(3-butoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(3-butoxyphenyl)ethanol is CCCCOc1cccc([C@H](C)O)c1.
What is the InChIKey of (1S)-1-(3-butoxyphenyl)ethanol?
The InChIKey is LJMZDZWOMAHEDO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-butoxyphenyl)ethanol?
(1S)-1-(3-butoxyphenyl)ethanol has a molecular weight of 194.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-butoxyphenyl)ethanol is sourced from PubChem (CID 78933868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).