4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol

C16H22O4 — CID 65322757

IUPAC4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESCOCC(C)OCc1cc(OC)ccc1C#CCCO
InChIInChI=1S/C16H22O4/c1-13(11-18-2)20-12-15-10-16(19-3)8-7-14(15)6-4-5-9-17/h7-8,10,13,17H,5,9,11-12H2,1-3H3
InChIKeyQTRYVUIJNXVVBS-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.98
Rot. Bonds7

About 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol

4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 65322757) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
PubChem CID65322757
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESCOCC(C)OCc1cc(OC)ccc1C#CCCO
InChIInChI=1S/C16H22O4/c1-13(11-18-2)20-12-15-10-16(19-3)8-7-14(15)6-4-5-9-17/h7-8,10,13,17H,5,9,11-12H2,1-3H3
InChIKeyQTRYVUIJNXVVBS-UHFFFAOYSA-N
XLogP1.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 65323471
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
4-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]but-3-yn-1-ol
CID 65323507
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79379703
4-[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323992

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol (CID 65322757) is 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol is COCC(C)OCc1cc(OC)ccc1C#CCCO.
What is the InChIKey of 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is QTRYVUIJNXVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-13(11-18-2)20-12-15-10-16(19-3)8-7-14(15)6-4-5-9-17/h7-8,10,13,17H,5,9,11-12H2,1-3H3.
What are the key properties of 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 278.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 65322757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).