1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol

C13H16O3 — CID 82363015

IUPAC1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-6-11(14)10-7-8-12(16-5-2)13(9-10)15-3/h1,7-9,11,14H,5-6H2,2-3H3
InChIKeyNYPNRKMJRPZYSS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol

1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol (PubChem CID 82363015) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
PubChem CID82363015
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-6-11(14)10-7-8-12(16-5-2)13(9-10)15-3/h1,7-9,11,14H,5-6H2,2-3H3
InChIKeyNYPNRKMJRPZYSS-UHFFFAOYSA-N
XLogP2.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-(3,4-diethoxyphenyl)-3-methoxypropan-1-ol
CID 62789961
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
1-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-ol
CID 83952575
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869417

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol?
The IUPAC name of 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol (CID 82363015) is 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol is C#CCC(O)c1ccc(OCC)c(OC)c1.
What is the InChIKey of 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol?
The InChIKey is NYPNRKMJRPZYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-6-11(14)10-7-8-12(16-5-2)13(9-10)15-3/h1,7-9,11,14H,5-6H2,2-3H3.
What are the key properties of 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol?
1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol has a molecular weight of 220.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 82363015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).