(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol

C13H20O3 — CID 63364662

IUPAC(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
SMILESCCCCOc1ccc([C@H](C)O)cc1OC
InChIInChI=1S/C13H20O3/c1-4-5-8-16-12-7-6-11(10(2)14)9-13(12)15-3/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHHSCQQTUFACRQG-JTQLQIEISA-N
MW224.30 g/mol
LogP2.93
Rot. Bonds6

About (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol

(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol (PubChem CID 63364662) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
PubChem CID63364662
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
SMILESCCCCOc1ccc([C@H](C)O)cc1OC
InChIInChI=1S/C13H20O3/c1-4-5-8-16-12-7-6-11(10(2)14)9-13(12)15-3/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHHSCQQTUFACRQG-JTQLQIEISA-N
XLogP2.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
CID 107263386
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
CID 55188992
4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
1-[3-methoxy-4-(2-methylbutoxy)phenyl]ethanol
CID 62104209
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
(1S)-1-[4-(2-ethylbutoxy)-3-methoxyphenyl]ethanol
CID 82928017
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol (CID 63364662) is (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol is CCCCOc1ccc([C@H](C)O)cc1OC.
What is the InChIKey of (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol?
The InChIKey is HHSCQQTUFACRQG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-8-16-12-7-6-11(10(2)14)9-13(12)15-3/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol?
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol has a molecular weight of 224.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-butoxy-3-methoxyphenyl)ethanol is sourced from PubChem (CID 63364662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).